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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:14:29 2020
Host name : nazare074.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.600
*******************************************************************
*********** 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 0.04482126 Isotope 1
1 : 0.00000000 0.00000000 -1.55517874 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 -1.5551787411
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0448212589
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.702243 0.000000 1.000000 0.000000
IC 0.702243 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 719663.56 MHz ( 24.005392 cm-1)
@ Nuclear repulsion energy : 10.625000000000 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 -0.79321734 -2.01615724 -6.72517667
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 1.89 seconds
Total CPU time used in HERMIT: 2.20 seconds
Total wall time used in HERMIT: 0.57 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884812 -10.706323 -8.075391 -2.609830 -0.666014
-0.253254 -0.222224 -0.044792 -0.013508
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 19:14:30 2020
Host name : nazare074.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.78 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -459.586854862 2.38D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.001008
@ MULPOP H 0.19; Cl -0.19;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.823979525 5.41D-01 -2.37D-01 5 2 2 0
Virial theorem: -V/T = 1.994997
@ MULPOP H 0.23; Cl -0.23;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.837616853 1.26D-01 -1.36D-02 5 2 2 0
Virial theorem: -V/T = 1.996684
@ MULPOP H 0.27; Cl -0.27;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.838997624 2.93D-02 -1.38D-03 5 2 2 0
Virial theorem: -V/T = 1.996354
@ MULPOP H 0.29; Cl -0.29;
-----------------------------------------------------------------------------
@ 5 -459.839099841 3.89D-03 -1.02D-04 5 2 2 0
Virial theorem: -V/T = 1.996375
@ MULPOP H 0.30; Cl -0.30;
-----------------------------------------------------------------------------
@ 6 -459.839102000 6.86D-04 -2.16D-06 5 2 2 0
Virial theorem: -V/T = 1.996376
@ MULPOP H 0.30; Cl -0.30;
-----------------------------------------------------------------------------
@ 7 -459.839102071 1.43D-04 -7.09D-08 5 2 2 0
Virial theorem: -V/T = 1.996376
@ MULPOP H 0.30; Cl -0.30;
-----------------------------------------------------------------------------
@ 8 -459.839102074 2.51D-05 -3.51D-09 5 2 2 0
Virial theorem: -V/T = 1.996376
@ MULPOP H 0.30; Cl -0.30;
-----------------------------------------------------------------------------
@ 9 -459.839102075 1.76D-06 -1.05D-10 5 2 2 0
Virial theorem: -V/T = 1.996376
@ MULPOP H 0.30; Cl -0.30;
-----------------------------------------------------------------------------
@ 10 -459.839102075 4.29D-07 -5.68D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.839102074515 4.29D-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 -104.81130872 -10.56339387 -8.03620927 -1.24632163 -0.70307351
0.12284688 0.23681747 0.29784995 0.49949304 0.50950868
0.74268997 0.93040615 0.99518471 1.20630376 1.46347653
1.52427785 1.70132389 1.71752069 2.12662320 2.30506012
2.50082137 2.59922191 3.07567094 3.37785023 3.92889994
2 B1 -8.02399618 -0.48919180 0.29315094 0.45931089 0.87991767
1.11735945 1.35997676 1.54808013 1.79792605 2.28481211
2.34975011 3.49390041 3.82570135 3.90254183 4.28277073
4.43387473 5.06321631 5.47377212 6.53035475 6.85638684
8.12594173 8.98019968
3 B2 -8.02399618 -0.48919180 0.29315094 0.45931089 0.87991767
1.11735945 1.35997676 1.54808013 1.79792605 2.28481211
2.34975011 3.49390041 3.82570135 3.90254183 4.28277073
4.43387473 5.06321631 5.47377212 6.53035475 6.85638684
8.12594173 8.98019968
4 A2 0.50950868 1.46347653 1.52427785 2.59922191 3.92889994
4.00108900 4.23231213 4.50042594 7.88849402 8.48542721
8.76451865
E(LUMO) : 0.12284688 au (symmetry 1)
- E(HOMO) : -0.48919180 au (symmetry 3)
------------------------------------------
gap : 0.61203868 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.357 0.359
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.839102074515
@ Nuclear repulsion: 10.625000000000
@ Electronic energy: -470.464102074515
@ Final gradient norm: 0.000000428981
Date and time (Linux) : Wed Jan 22 19:14:30 2020
Host name : nazare074.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0125 0.0286 -0.9271 -0.8109 0.0223 -0.1287
2 H :s -0.0007 -0.0033 -0.0057 0.0858 0.0889 0.2837 0.1232
3 H :s -0.0001 -0.0101 -0.0233 0.4183 0.4111 1.2699 -5.7662
4 H :s -0.0000 -0.0043 -0.0077 0.2693 0.2340 4.1466 -0.6391
5 H :pz 0.0002 0.0015 0.0001 -0.0195 -0.0139 0.0628 -0.1011
6 H :pz -0.0010 -0.0017 0.0074 0.0026 0.0155 -0.1840 0.3790
7 H :pz -0.0000 -0.0012 -0.0015 0.0034 0.0578 0.8148 -1.2761
11 H :dxx -0.0000 -0.0002 0.0002 0.0011 0.0062 0.0641 0.0742
12 H :dyy -0.0000 -0.0002 0.0002 0.0011 0.0062 0.0641 0.0742
13 H :dzz -0.0001 -0.0002 0.0015 -0.0008 0.0096 0.1287 0.0930
14 H :fxxz 0.0001 0.0002 -0.0007 -0.0021 -0.0014 0.0235 -0.0277
15 H :fyyz 0.0001 0.0002 -0.0007 -0.0021 -0.0014 0.0235 -0.0277
16 H :fzzz 0.0001 0.0002 -0.0004 -0.0023 -0.0011 0.0321 -0.0290
17 Cl :s -1.0001 0.0003 0.0000 0.0002 0.0002 -0.0016 -0.0030
18 Cl :s -0.0017 1.0075 -0.0050 0.0128 0.0075 -0.0356 -0.0455
19 Cl :s -0.0042 0.0254 0.0075 -0.8625 0.4171 -0.3217 0.0297
20 Cl :s -0.0007 -0.0091 -0.0020 -0.0224 -0.0063 1.0485 0.0066
21 Cl :s 0.0029 0.0190 0.0034 0.0521 -0.1331 -0.6208 3.4819
22 Cl :s 0.0010 -0.0025 -0.0052 0.1061 0.2084 -7.6681 -0.6117
23 Cl :pz 0.0028 0.0013 -0.9864 -0.0173 -0.0159 -0.1234 0.2372
24 Cl :pz 0.0092 0.0224 0.0402 0.2982 0.8400 -0.3236 1.0339
25 Cl :pz -0.0057 -0.0148 -0.0207 -0.0012 0.0193 0.9160 -1.8225
26 Cl :pz -0.0051 -0.0170 -0.0400 -0.0805 -0.0045 -0.7829 2.7580
27 Cl :pz -0.0021 -0.0054 -0.0082 -0.0626 -0.0972 1.6794 -2.7742
28 Cl :dxx 0.0004 -0.0040 -0.0012 0.0145 0.0224 0.0223 0.0527
29 Cl :dyy 0.0004 -0.0040 -0.0012 0.0145 0.0224 0.0223 0.0527
30 Cl :dzz 0.0004 -0.0011 0.0018 -0.0361 -0.0489 0.0020 -0.0339
31 Cl :dxx -0.0001 0.0010 0.0013 -0.0236 -0.0246 0.1648 -0.0381
32 Cl :dyy -0.0001 0.0010 0.0013 -0.0236 -0.0246 0.1648 -0.0381
33 Cl :dzz 0.0000 -0.0075 -0.0078 0.0503 0.0622 0.1320 0.0646
34 Cl :dxx 0.0000 -0.0017 0.0007 -0.0054 -0.0043 0.7313 0.4765
35 Cl :dyy 0.0000 -0.0017 0.0007 -0.0054 -0.0043 0.7313 0.4765
36 Cl :dzz 0.0001 -0.0009 0.0022 -0.0205 -0.0592 0.4190 1.1035
37 Cl :fxxz 0.0002 0.0009 0.0019 -0.0030 -0.0040 0.0036 -0.0268
38 Cl :fyyz 0.0002 0.0009 0.0019 -0.0030 -0.0040 0.0036 -0.0268
39 Cl :fzzz 0.0002 0.0009 0.0015 0.0015 0.0019 0.0025 -0.0200
40 Cl :fxxz 0.0001 0.0005 0.0022 0.0008 -0.0028 0.1946 -0.5592
41 Cl :fyyz 0.0001 0.0005 0.0022 0.0008 -0.0028 0.1946 -0.5592
42 Cl :fzzz 0.0000 0.0004 0.0019 0.0049 0.0065 0.2213 -0.6216
43 Cl :g500 0.0000 -0.0006 -0.0002 0.0026 0.0041 0.0064 0.0122
44 Cl :g500 0.0001 -0.0013 -0.0004 0.0052 0.0081 0.0127 0.0244
45 Cl :g500 0.0001 -0.0004 0.0005 -0.0042 -0.0048 0.0120 0.0003
46 Cl :g500 0.0000 -0.0006 -0.0002 0.0026 0.0041 0.0064 0.0122
47 Cl :g500 0.0001 -0.0004 0.0005 -0.0042 -0.0048 0.0120 0.0003
48 Cl :g500 0.0000 0.0002 0.0008 -0.0077 -0.0100 0.0072 -0.0053
Orbital 8 9 10 11 12 13 14
1 H :s 0.1615 0.1246 0.0000 -0.9058 0.7118 1.5550 0.7411
2 H :s -1.4313 -0.7737 0.0000 1.5114 6.2213 5.5584 5.6418
3 H :s -4.5346 -7.5623 0.0000 16.4062 29.4890 5.0076 36.8736
4 H :s 3.3557 -5.5456 0.0000 0.2924 -1.7622 -0.9030 4.2391
5 H :pz 0.0791 -0.1527 -0.0000 -0.4976 -0.4717 -0.8062 -0.2311
6 H :pz -0.8796 0.4015 0.0000 2.0097 4.0167 4.4203 2.5826
7 H :pz -1.7922 -3.0023 0.0000 1.3370 8.6154 -0.0921 12.7656
8 H :dxx -0.0045 -0.0002 -0.0029 -0.0099 0.0054 0.0168 0.0017
9 H :dyy -0.0045 -0.0002 0.0029 -0.0099 0.0054 0.0168 0.0017
10 H :dzz -0.0232 -0.0186 -0.0000 -0.0146 0.0663 0.0392 0.0547
11 H :dxx -0.1165 -0.1273 0.0102 0.0148 0.4730 0.7190 0.5186
12 H :dyy -0.1165 -0.1273 -0.0102 0.0148 0.4730 0.7190 0.5186
13 H :dzz -0.3317 -0.2158 0.0000 -0.2708 1.1185 0.7636 1.1806
14 H :fxxz 0.0271 -0.0455 -0.0004 -0.1814 -0.1708 -0.2685 -0.0910
15 H :fyyz 0.0271 -0.0455 0.0004 -0.1814 -0.1708 -0.2685 -0.0910
16 H :fzzz 0.0168 -0.0635 -0.0000 -0.2156 -0.1592 -0.3006 -0.0623
17 Cl :s -0.0123 0.0082 -0.0000 -0.0059 0.0217 -0.0022 -0.0240
18 Cl :s -0.2187 0.1359 -0.0000 -0.1112 0.4223 -0.0385 -0.4711
19 Cl :s -0.4371 0.0483 -0.0000 -0.4020 1.5912 -0.2034 -1.7799
20 Cl :s 4.4167 -5.4561 0.0000 4.6934 -6.7352 0.5930 15.5868
21 Cl :s 5.1471 6.8405 -0.0000 -12.9254 -20.6812 -8.1238 -46.6952
22 Cl :s -18.4904 20.3735 -0.0000 -6.1455 17.8612 0.7057 -23.7053
23 Cl :pz -0.0314 0.3286 0.0000 0.1528 0.2127 0.7712 0.0336
24 Cl :pz 0.1288 1.4888 0.0000 0.7674 1.1463 2.3687 0.4508
25 Cl :pz -0.2700 -2.4582 -0.0000 -1.2235 0.5762 -6.6582 2.1401
26 Cl :pz -3.7788 1.2987 0.0000 8.9336 20.0267 26.1272 18.6064
27 Cl :pz 1.4470 -3.9866 0.0000 1.8146 0.1402 -1.8624 3.5417
28 Cl :dxx 0.0814 -0.1424 -0.0696 0.1236 -0.2375 -0.0009 0.2080
29 Cl :dyy 0.0814 -0.1424 0.0696 0.1236 -0.2375 -0.0009 0.2080
30 Cl :dzz 0.2060 0.0184 0.0000 -0.0544 -0.1355 0.0540 0.3422
31 Cl :dxx 0.5503 -0.7523 -0.0484 0.5585 -0.5845 0.2159 2.4907
32 Cl :dyy 0.5503 -0.7523 0.0484 0.5585 -0.5845 0.2159 2.4907
33 Cl :dzz 0.9130 -0.8174 -0.0000 0.6098 -2.5588 -0.8943 0.9023
34 Cl :dxx 2.6784 -2.5431 -0.4886 0.9321 -4.3301 0.3104 3.3512
35 Cl :dyy 2.6784 -2.5431 0.4886 0.9321 -4.3301 0.3104 3.3512
36 Cl :dzz 3.5162 -0.8759 -0.0000 -2.1848 -8.9599 -2.6120 -2.2137
37 Cl :fxxz 0.0163 -0.0174 -0.0003 0.0060 -0.0318 -0.0766 -0.0068
38 Cl :fyyz 0.0163 -0.0174 0.0003 0.0060 -0.0318 -0.0766 -0.0068
39 Cl :fzzz -0.0311 -0.0132 0.0000 0.0345 0.1282 0.0036 0.0979
40 Cl :fxxz 0.1627 -0.5748 0.0141 -0.4311 -0.6914 -2.6739 -0.0639
41 Cl :fyyz 0.1627 -0.5748 -0.0141 -0.4311 -0.6914 -2.6739 -0.0639
42 Cl :fzzz 0.0328 -0.7245 -0.0000 0.0376 0.0382 -2.0431 0.5785
43 Cl :g500 0.0254 -0.0368 0.0078 0.0321 -0.0591 0.0060 0.0717
44 Cl :g500 0.0508 -0.0736 -0.0000 0.0642 -0.1182 0.0120 0.1435
45 Cl :g500 0.0578 -0.0551 0.0045 0.0401 -0.0460 0.0325 0.2026
46 Cl :g500 0.0254 -0.0368 -0.0078 0.0321 -0.0591 0.0060 0.0717
47 Cl :g500 0.0578 -0.0551 -0.0045 0.0401 -0.0460 0.0325 0.2026
48 Cl :g500 0.0453 -0.0118 0.0000 -0.0467 -0.0539 -0.0278 0.0864
Orbital 15
11 H :dxx -0.0557
12 H :dyy 0.0557
28 Cl :dxx -0.4536
29 Cl :dyy 0.4536
31 Cl :dxx 0.7917
32 Cl :dyy -0.7917
34 Cl :dxx 0.5226
35 Cl :dyy -0.5226
43 Cl :g500 -0.1474
45 Cl :g500 -0.1412
46 Cl :g500 0.1474
47 Cl :g500 0.1412
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0003 -0.0126 -0.1430 -0.3474 -0.3666 0.3900 -0.8403
2 H :px -0.0006 0.0051 0.6150 1.1124 0.8023 -1.9819 3.0589
3 H :px -0.0002 -0.0264 -0.0101 -0.9164 -4.6436 -1.4149 -0.4413
4 H :dxz 0.0002 -0.0025 -0.0024 -0.0076 -0.0160 -0.0052 0.0014
5 H :dxz -0.0002 -0.0026 0.1171 -0.1184 -0.7977 -0.6427 -0.1454
6 H :fxxx -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289
7 H :fxyy -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289
8 H :fxzz 0.0001 -0.0026 -0.0495 -0.1392 -0.2120 0.1136 -0.3367
9 Cl :px 0.9904 0.0068 -1.0725 0.2072 0.0494 2.8574 0.2835
10 Cl :px -0.0327 -0.9567 -4.1670 0.7956 0.3259 9.1014 0.8861
11 Cl :px 0.0190 -0.0172 4.9191 -0.8569 0.1461 -14.5828 -1.6311
12 Cl :px 0.0200 0.0298 -8.6067 1.7171 2.6536 27.4799 3.1337
13 Cl :px 0.0069 -0.0192 3.1690 -0.2245 0.5371 -4.4051 -0.3653
14 Cl :dxz -0.0035 0.0157 0.0400 0.1716 -0.0443 -0.0263 -0.7588
15 Cl :dxz 0.0095 -0.0193 -0.0037 -0.1532 -0.8786 -0.4149 1.1519
16 Cl :dxz -0.0003 0.0093 0.0422 0.5269 -2.5724 -0.8959 1.0348
17 Cl :fxxx -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197
18 Cl :fxyy -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197
19 Cl :fxzz -0.0007 -0.0018 0.0015 0.0173 0.1022 0.0039 0.0370
20 Cl :fxxx -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394
21 Cl :fxyy -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394
22 Cl :fxzz -0.0006 -0.0070 1.0613 -0.1549 0.4038 -3.2130 -0.4026
23 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282
24 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282
25 Cl :g500 -0.0010 0.0031 0.0269 0.0020 -0.0248 -0.0678 -0.2462
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.6758 -1.0335 1.8290 -1.6717
2 H :px 0.0000 3.7752 3.7382 -6.6514 9.3659
3 H :px -0.0000 4.3569 -0.9477 2.1529 3.8089
4 H :dxz -0.0000 0.0365 -0.0191 0.0091 0.0228
5 H :dxz 0.0000 1.5089 -0.6086 1.0298 3.8647
6 H :fxxx 0.0018 -0.2275 -0.3769 0.6695 -0.5744
7 H :fxyy -0.0055 -0.2275 -0.3769 0.6695 -0.5744
8 H :fxzz -0.0000 -0.1338 -0.4687 0.7815 -0.3475
9 Cl :px 0.0000 0.5151 -0.7434 -0.7671 1.5900
10 Cl :px 0.0000 1.8190 -3.6082 -3.2244 5.1351
11 Cl :px -0.0000 -1.5033 9.2655 7.2586 -7.5629
12 Cl :px -0.0000 -4.5336 -24.6306 -20.1907 1.5591
13 Cl :px -0.0000 -0.7518 2.2893 1.5555 -1.7213
14 Cl :dxz -0.0000 -0.1292 0.2972 -0.5303 0.3621
15 Cl :dxz 0.0000 1.4718 -1.1302 1.8051 2.7588
16 Cl :dxz -0.0000 2.7507 -0.0770 0.4736 1.9115
17 Cl :fxxx 0.0215 0.0251 0.1296 0.1430 -0.0306
18 Cl :fxyy -0.0644 0.0251 0.1296 0.1430 -0.0306
19 Cl :fxzz 0.0000 -0.1511 0.2910 -0.1163 -0.2397
20 Cl :fxxx -0.2170 0.3814 3.4326 2.6012 -0.6371
21 Cl :fxyy 0.6509 0.3814 3.4326 2.6012 -0.6371
22 Cl :fxzz -0.0000 -1.5893 3.1214 2.9815 -2.4888
23 Cl :g500 0.0019 -0.0817 0.1311 -0.2228 0.0615
24 Cl :g500 -0.0058 -0.0817 0.1311 -0.2228 0.0615
25 Cl :g500 -0.0000 0.0962 0.0927 -0.1533 0.2915
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0003 -0.0126 -0.1430 -0.3474 -0.3666 0.3900 -0.8403
2 H :py -0.0006 0.0051 0.6150 1.1124 0.8023 -1.9819 3.0589
3 H :py -0.0002 -0.0264 -0.0101 -0.9164 -4.6436 -1.4149 -0.4413
4 H :dyz 0.0002 -0.0025 -0.0024 -0.0076 -0.0160 -0.0052 0.0014
5 H :dyz -0.0002 -0.0026 0.1171 -0.1184 -0.7977 -0.6427 -0.1454
6 H :fxxy -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289
7 H :fyyy -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289
8 H :fyzz 0.0001 -0.0026 -0.0495 -0.1392 -0.2120 0.1136 -0.3367
9 Cl :py 0.9904 0.0068 -1.0725 0.2072 0.0494 2.8574 0.2835
10 Cl :py -0.0327 -0.9567 -4.1670 0.7956 0.3259 9.1014 0.8861
11 Cl :py 0.0190 -0.0172 4.9191 -0.8569 0.1461 -14.5828 -1.6311
12 Cl :py 0.0200 0.0298 -8.6067 1.7171 2.6536 27.4799 3.1337
13 Cl :py 0.0069 -0.0192 3.1690 -0.2245 0.5371 -4.4051 -0.3653
14 Cl :dyz -0.0035 0.0157 0.0400 0.1716 -0.0443 -0.0263 -0.7588
15 Cl :dyz 0.0095 -0.0193 -0.0037 -0.1532 -0.8786 -0.4149 1.1519
16 Cl :dyz -0.0003 0.0093 0.0422 0.5269 -2.5724 -0.8959 1.0348
17 Cl :fxxy -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197
18 Cl :fyyy -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197
19 Cl :fyzz -0.0007 -0.0018 0.0015 0.0173 0.1022 0.0039 0.0370
20 Cl :fxxy -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394
21 Cl :fyyy -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394
22 Cl :fyzz -0.0006 -0.0070 1.0613 -0.1549 0.4038 -3.2130 -0.4026
23 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282
24 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282
25 Cl :g500 -0.0010 0.0031 0.0269 0.0020 -0.0248 -0.0678 -0.2462
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.6758 -1.0335 1.8290 -1.6717
2 H :py -0.0000 3.7752 3.7382 -6.6514 9.3659
3 H :py -0.0000 4.3569 -0.9477 2.1529 3.8089
4 H :dyz 0.0000 0.0365 -0.0191 0.0091 0.0228
5 H :dyz -0.0000 1.5089 -0.6086 1.0298 3.8647
6 H :fxxy -0.0055 -0.2275 -0.3769 0.6695 -0.5744
7 H :fyyy 0.0018 -0.2275 -0.3769 0.6695 -0.5744
8 H :fyzz 0.0000 -0.1338 -0.4687 0.7815 -0.3475
9 Cl :py -0.0000 0.5151 -0.7434 -0.7671 1.5900
10 Cl :py -0.0000 1.8190 -3.6082 -3.2244 5.1351
11 Cl :py 0.0000 -1.5033 9.2655 7.2586 -7.5629
12 Cl :py 0.0000 -4.5336 -24.6306 -20.1907 1.5591
13 Cl :py 0.0000 -0.7518 2.2893 1.5555 -1.7213
14 Cl :dyz -0.0000 -0.1292 0.2972 -0.5303 0.3621
15 Cl :dyz 0.0000 1.4718 -1.1302 1.8051 2.7588
16 Cl :dyz -0.0000 2.7507 -0.0770 0.4736 1.9115
17 Cl :fxxy -0.0644 0.0251 0.1296 0.1430 -0.0306
18 Cl :fyyy 0.0215 0.0251 0.1296 0.1430 -0.0306
19 Cl :fyzz -0.0000 -0.1511 0.2910 -0.1163 -0.2397
20 Cl :fxxy 0.6509 0.3814 3.4326 2.6012 -0.6371
21 Cl :fyyy -0.2170 0.3814 3.4326 2.6012 -0.6371
22 Cl :fyzz -0.0000 -1.5893 3.1214 2.9815 -2.4888
23 Cl :g500 -0.0058 -0.0817 0.1311 -0.2228 0.0615
24 Cl :g500 0.0019 -0.0817 0.1311 -0.2228 0.0615
25 Cl :g500 -0.0000 0.0962 0.0927 -0.1533 0.2915
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0057 0.0126 0.0050 -0.1472 0.0000 -0.0109 -0.0673
2 H :dxy -0.0204 -0.1115 0.0669 1.8505 0.0000 0.0187 -0.3067
3 H :fxyz 0.0008 -0.0043 0.0221 0.1081 0.0000 -0.0106 -0.1210
4 Cl :dxy 0.1392 -0.9073 0.0566 -0.2146 0.0000 -0.3716 0.0052
5 Cl :dxy 0.0968 1.5834 -0.1068 0.1587 -0.0000 -2.4487 0.0858
6 Cl :dxy 0.9772 1.0452 -0.0504 -0.3383 0.0000 -0.6102 0.0289
7 Cl :fxyz 0.0006 0.0005 -0.0902 0.0340 0.0000 0.0399 1.1201
8 Cl :fxyz -0.0283 -0.0055 1.0943 1.0515 0.0000 -0.0134 -0.8226
9 Cl :g500 -0.0156 -0.2948 0.0192 -0.0621 -0.2887 0.4422 -0.0359
10 Cl :g500 -0.0156 -0.2948 0.0192 -0.0621 0.2887 0.4422 -0.0359
11 Cl :g500 -0.0090 -0.2825 -0.0110 -0.1789 0.0000 0.3118 0.2844
Orbital 8 9 10
1 H :dxy 0.0071 -0.4858 1.1158
2 H :dxy -1.3932 1.7169 0.0678
3 H :fxyz -0.2031 1.5132 0.6877
4 Cl :dxy -0.0367 -0.0564 -2.9943
5 Cl :dxy -0.2045 -1.0470 9.8331
6 Cl :dxy 0.1323 -0.1366 -0.0400
7 Cl :fxyz -0.5001 0.8310 0.6960
8 Cl :fxyz -0.5588 0.5945 -0.0092
9 Cl :g500 -0.0428 0.0906 -0.9855
10 Cl :g500 -0.0428 0.0906 -0.9855
11 Cl :g500 1.0056 -0.4791 -1.4155
Total CPU time used in SIRIUS : 1.42 seconds
Total wall time used in SIRIUS : 0.38 seconds
Date and time (Linux) : Wed Jan 22 19:14:30 2020
Host name : nazare074.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster MP2 energy : -460.1983888082015142
Iter. 1: Coupled cluster CC2 energy : -460.1983577548208473
Iter. 2: Coupled cluster CC2 energy : -460.1994830310641760
Iter. 3: Coupled cluster CC2 energy : -460.1995551691388187
Iter. 4: Coupled cluster CC2 energy : -460.1995095891995220
Iter. 5: Coupled cluster CC2 energy : -460.1995117875302412
Iter. 6: Coupled cluster CC2 energy : -460.1995129072661257
Iter. 7: Coupled cluster CC2 energy : -460.1995127710716247
Iter. 8: Coupled cluster CC2 energy : -460.1995127305209508
Iter. 9: Coupled cluster CC2 energy : -460.1995127354245483
CC2 energy converged to within 0.10D-07 is -460.199512735425
Final 2-norm of the CC vector function: 2.05947064D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8391020745
Total MP2 energy: -460.1983888082
Total CC2 energy: -460.1995127354
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108415
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5237115228 14.2509154613
2 0.5618696307 15.2892503962
3 0.5698291474 15.5058398641
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.675801212652857
@@ 1 2 -459.637643104750225
@@ 1 3 -459.629683588018906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6512 %
Double Excitation Contribution : 2.3488 %
||T1||/||T2|| : 6.4478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.694854 |
| 3 3 | 1 2 | 285 | | -0.694854 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047753 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3818 %
Double Excitation Contribution : 3.6182 %
||T1||/||T2|| : 5.1612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.873365 |
| 2 2 | 1 2 | 239 | | -0.291751 |
| 3 3 | 1 2 | 285 | | -0.291751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.044520 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055385 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4865 %
Double Excitation Contribution : 3.5135 %
||T1||/||T2|| : 5.2404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.409509 |
| 1 1 | 2 5 | 174 | | -0.263398 |
| 2 2 | 1 2 | 239 | | 0.593675 |
| 3 3 | 1 2 | 285 | | 0.593675 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.043756 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.067619 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.043756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196455
Printed all double excitations greater than 0.037489
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4906630630 13.3516211245
2 0.5117758024 13.9261279878
3 0.5151422632 14.0177340457
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.708849672439271
@@ 1 2 -459.687736933050815
@@ 1 3 -459.684370472261776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4181 %
Double Excitation Contribution (+/-): 0.2354 % / 0.3465 %
||T1||/||T2|| : 13.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.670569 |
| 3 3 | 1 2 | 285 | | 0.670569 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
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 : 13.9261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2374 %
Double Excitation Contribution (+/-): 0.1892 % / 0.5734 %
||T1||/||T2|| : 11.4077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.696673 |
| 3 3 | 1 2 | 285 | | 0.696673 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4587 %
Double Excitation Contribution (+/-): 0.1664 % / 0.3749 %
||T1||/||T2|| : 13.5555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | -0.665972 |
| 3 3 | 2 2 | 286 | | -0.665972 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.003493 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.003595 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004496 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003950 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003129 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.007073 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | 0.004875 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003710 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003123 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.004730 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003081 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (-) 29577 | 0.003147 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005237 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004474 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004584 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003530 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004349 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.003728 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.005032 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.003724 |
| 2 1 2 1 | 2 5 2 5 | 240 177 | (+) 28857 | -0.003070 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.003107 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.003662 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003345 |
| 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | -0.003116 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004114 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.003493 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.003595 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004496 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003950 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003129 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.007073 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | -0.004875 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003710 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003123 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.004730 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003081 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (-) 41790 | 0.003147 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005237 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004474 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004584 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003530 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004349 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.003728 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.005032 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.003724 |
| 3 1 3 1 | 2 5 2 5 | 286 177 | (+) 40932 | 0.003070 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.003107 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.003662 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003345 |
| 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | 0.003116 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004114 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.010003 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | 0.003289 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005037 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.006876 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.004983 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007279 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004645 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (-) 41855 | 0.002975 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.004983 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007279 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007174 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003226 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004063 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004719 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007174 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003226 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004063 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003517 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004645 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (-) 40713 | -0.002975 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003517 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004719 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.010003 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | 0.003289 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005037 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003789 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004526 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.004327 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003575 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004655 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.003144 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.011258 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005391 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.007065 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003285 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.003587 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.007124 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003011 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004875 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.011258 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.005391 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (+) 69950 | -0.003070 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007065 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.003587 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | 0.003116 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.007124 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003737 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010365 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003436 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010365 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003436 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003737 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003789 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004526 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.004327 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004875 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.011258 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.005391 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (+) 80349 | -0.003070 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007065 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.003587 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | 0.003116 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.007124 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003575 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004655 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.003144 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.011258 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005391 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.007065 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003285 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.003587 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.007124 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003011 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003737 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002943
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3769136685 10.2563426465
2 0.4492087550 12.2235920219
3 0.4990099336 13.5787510272
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.822599066962709
@@ 2 2 -459.750303980456920
@@ 2 3 -459.700502801847279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9099 %
Double Excitation Contribution : 3.0901 %
||T1||/||T2|| : 5.6001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.967430 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.076200 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.058145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4333 %
Double Excitation Contribution : 2.5667 %
||T1||/||T2|| : 6.1613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.760641 |
| 1 2 | 3 2 | 161 | | -0.557875 |
| 1 2 | 4 2 | 162 | | -0.219317 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.035080 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.035981 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.045054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0455 %
Double Excitation Contribution : 2.9545 %
||T1||/||T2|| : 5.7312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.602388 |
| 1 2 | 3 2 | 161 | | 0.750539 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.040290 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.052215 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.037844 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.048474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197023
Printed all double excitations greater than 0.034377
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3675509627 10.0015704633
2 0.4124729499 11.2239599149
3 0.4883180805 13.2878109048
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.831961772706165
@@ 2 2 -459.787039785564161
@@ 2 3 -459.711194654936776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0681 %
Double Excitation Contribution (+/-): 0.2574 % / 0.6744 %
||T1||/||T2|| : 10.3108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.967159 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031147 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.022506 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.028557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3928 %
Double Excitation Contribution (+/-): 0.1471 % / 0.4602 %
||T1||/||T2|| : 12.7940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.633025 |
| 1 2 | 3 2 | 161 | | 0.679151 |
| 1 2 | 4 2 | 162 | | 0.293712 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.016045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1167 %
Double Excitation Contribution (+/-): 0.2324 % / 0.6509 %
||T1||/||T2|| : 10.5927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.737205 |
| 1 2 | 3 2 | 161 | | 0.633953 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.020344 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022944 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018797
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3769136685 10.2563426465
2 0.4492087550 12.2235920219
3 0.4990099336 13.5787510272
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.822599066962709
@@ 3 2 -459.750303980456920
@@ 3 3 -459.700502801847279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9099 %
Double Excitation Contribution : 3.0901 %
||T1||/||T2|| : 5.6001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.967430 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.076200 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.058145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4333 %
Double Excitation Contribution : 2.5667 %
||T1||/||T2|| : 6.1613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.760641 |
| 1 3 | 3 2 | 183 | | -0.557875 |
| 1 3 | 4 2 | 184 | | -0.219317 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.035080 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.045054 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.035981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0455 %
Double Excitation Contribution : 2.9545 %
||T1||/||T2|| : 5.7312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.602388 |
| 1 3 | 3 2 | 183 | | 0.750539 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.040290 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.048474 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.037844 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.052215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197023
Printed all double excitations greater than 0.034377
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3675509627 10.0015704633
2 0.4124729499 11.2239599149
3 0.4883180805 13.2878109048
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.831961772706109
@@ 3 2 -459.787039785564161
@@ 3 3 -459.711194654936833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0681 %
Double Excitation Contribution (+/-): 0.2574 % / 0.6744 %
||T1||/||T2|| : 10.3108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.967159 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031147 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.028557 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.022506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3928 %
Double Excitation Contribution (+/-): 0.1471 % / 0.4602 %
||T1||/||T2|| : 12.7940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.633025 |
| 1 3 | 3 2 | 183 | | 0.679151 |
| 1 3 | 4 2 | 184 | | 0.293712 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.016045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1167 %
Double Excitation Contribution (+/-): 0.2324 % / 0.6509 %
||T1||/||T2|| : 10.5927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.737205 |
| 1 3 | 3 2 | 183 | | 0.633953 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022944 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026688 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.020344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018797
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5237115635 14.2509165684
2 0.5273802198 14.3507457862
3 0.5748226078 15.6417188321
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.675801171968487
@@ 4 2 -459.672132515607245
@@ 4 3 -459.624690127673716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1474 %
Double Excitation Contribution : 2.8526 %
||T1||/||T2|| : 5.8358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.693059 |
| 3 2 | 1 2 | 79 | | 0.693060 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050422 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044834 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044834 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.033779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2903 %
Double Excitation Contribution : 2.7097 %
||T1||/||T2|| : 5.9920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.692658 |
| 3 2 | 1 2 | 79 | | -0.692653 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.042186 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.042186 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.042186 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.042186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197272
Printed all double excitations greater than 0.032922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6471 %
Double Excitation Contribution : 2.3529 %
||T1||/||T2|| : 6.4421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.692875 |
| 3 2 | 2 2 | 80 | | -0.692873 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.007305 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.007305 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009703 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009089 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009703 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009089 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.006650 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008822 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.012062 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.024583 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.011709 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.024583 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.011709 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008604 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.009869 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.006249 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.017092 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.007195 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015230 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.017092 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.007195 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.015230 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.024583 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.017093 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.011709 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.007195 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.015230 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.006650 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008604 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008822 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.009869 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.012062 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.006249 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.024583 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.017092 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.011709 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.007195 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015230 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.007916 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.012726 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007831 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007830 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.007916 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.007917 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.007916 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.012726 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007831 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.012726 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.012726 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007831 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.008499 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.009066 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.010248 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.008668 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.008499 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.006949 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009488 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.010837 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016763 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011083 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008591 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012937 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | 0.007391 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011799 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.012782 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007500 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.010249 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.022136 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.011337 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011093 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012937 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.008052 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008201 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008308 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.007579 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.012782 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007500 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.010248 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.008499 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.006516 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.012283 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.012782 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.007514 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007500 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.013508 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009341 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012937 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.011112 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.009760 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.007646 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012937 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.009066 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.010248 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.008668 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.008499 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.006949 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.011336 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011092 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012937 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.008052 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009488 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.010837 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.011112 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.009760 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.007646 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012937 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012937 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011799 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.013508 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008201 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008308 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | -0.007391 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.006516 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.012283 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.012782 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.007515 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007500 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009341 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012937 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.022136 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016762 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011083 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008591 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.007579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.006136
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5117758154 13.9261283411
2 0.5285591482 14.3828260583
3 0.5475710708 14.9001667897
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.687736920065788
@@ 4 2 -459.670953587265330
@@ 4 3 -459.651941664627657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2374 %
Double Excitation Contribution (+/-): 0.1892 % / 0.5733 %
||T1||/||T2|| : 11.4077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.696672 |
| 3 2 | 1 2 | 79 | | 0.696673 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019504 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1263 %
Double Excitation Contribution (+/-): 0.1979 % / 0.6758 %
||T1||/||T2|| : 10.6515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.699773 |
| 3 2 | 1 2 | 79 | | -0.699773 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024177 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4450 %
Double Excitation Contribution (+/-): 0.1267 % / 0.4283 %
||T1||/||T2|| : 13.3852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.693450 |
| 3 2 | 2 2 | 80 | | 0.693396 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003652 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003652 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004774 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004444 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004775 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004445 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003312 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004223 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.003000 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.006649 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004157 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004526 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.011461 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005648 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005035 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.003702 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003151 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003053 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004026 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.007317 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.003440 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006851 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004526 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.011461 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004027 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.007319 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005649 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.003440 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006851 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003313 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004223 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.003000 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.006649 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005036 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.003702 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004158 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003152 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003053 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003261 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005105 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003678 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004927 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003678 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004203 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004265 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004202 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.006182 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.003857 |
| 1 1 3 2 | 34 27 1 2 | 171 185 | (-) 41203 | 0.003080 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004927 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006398 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.006182 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003261 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004863 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003881 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.003857 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005106 |
| 1 1 3 2 | 26 35 1 2 | 163 193 | (-) 42979 | 0.003080 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004330 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005810 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (+) 74159 | 0.003054 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.005023 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004265 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003653 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003165 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004188 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (+) 74167 | 0.003158 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.003480 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003684 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004525 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003386 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005219 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006581 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005491 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004262 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003386 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004542 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.011038 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004062 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005144 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004387 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003401 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003960 |
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | -0.003166 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003184 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004071 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.003713 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005774 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003524 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003157 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006004 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.005600 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.006301 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003673 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003718 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006452 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004197 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.003887 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004530 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006384 |
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003218 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005089 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003910 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | -0.003082 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004333 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005813 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (+) 88281 | -0.003055 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005024 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004266 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003654 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003166 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004188 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (+) 88289 | 0.003158 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.003481 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004062 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005144 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004387 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003684 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004525 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003386 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005219 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005090 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003910 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | -0.003082 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003218 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004542 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005776 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006455 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003400 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003959 |
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | -0.003166 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003184 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004071 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003386 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003157 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.006003 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.005600 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.006302 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003673 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003719 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004530 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006384 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.011042 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004198 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006582 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.003887 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003524 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005491 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004263 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.003714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.002980
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.1995127354245483
Iter. 1: Coupled cluster CCSD energy : -460.2089038953385511
Iter. 2: Coupled cluster CCSD energy : -460.2130775489702046
Iter. 3: Coupled cluster CCSD energy : -460.2130073635926237
Iter. 4: Coupled cluster CCSD energy : -460.2129820118820476
Iter. 5: Coupled cluster CCSD energy : -460.2129886832711350
Iter. 6: Coupled cluster CCSD energy : -460.2129881782389020
Iter. 7: Coupled cluster CCSD energy : -460.2129881486389422
Iter. 8: Coupled cluster CCSD energy : -460.2129882033277113
Iter. 9: Coupled cluster CCSD energy : -460.2129881956010422
CCSD energy converged to within 0.10D-07 is -460.212988195601
Final 2-norm of the CC vector function: 4.22593483D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8391020745
Total RSTAR energy: -460.1995127354
Total CCSD energy: -460.2129881956
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108415
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5207716444 14.1709173017
2 0.5578627816 15.1802184859
3 0.5675608999 15.4441177110
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.692216551189517
@@ 1 2 -459.655125414025690
@@ 1 3 -459.645427295654770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8333 %
Double Excitation Contribution : 3.1667 %
||T1||/||T2|| : 5.5297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.691723 |
| 3 3 | 1 2 | 285 | | -0.691723 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053562 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196808
Printed all double excitations greater than 0.035591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8925 %
Double Excitation Contribution : 5.1075 %
||T1||/||T2|| : 4.3103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.922958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.052360 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.057436 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.047074 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.057436 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.047074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.194826
Printed all double excitations greater than 0.045200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6843 %
Double Excitation Contribution : 4.3157 %
||T1||/||T2|| : 4.7086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.233648 |
| 1 1 | 2 5 | 174 | | -0.294700 |
| 2 2 | 1 2 | 239 | | 0.628334 |
| 3 3 | 1 2 | 285 | | 0.628334 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.048982 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.070650 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.048982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195637
Printed all double excitations greater than 0.041549
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4893340321 13.3154563542
2 0.5097531999 13.8710901738
3 0.5118075882 13.9269929243
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.723654163511071
@@ 1 2 -459.703234995733794
@@ 1 3 -459.701180607393837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2882 %
Double Excitation Contribution (+/-): 0.2697 % / 0.4421 %
||T1||/||T2|| : 11.8106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.667075 |
| 3 3 | 1 2 | 285 | | 0.667075 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.031800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0633 %
Double Excitation Contribution (+/-): 0.1723 % / 0.7644 %
||T1||/||T2|| : 10.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.695428 |
| 3 3 | 1 2 | 285 | | 0.695428 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2765 %
Double Excitation Contribution (+/-): 0.1780 % / 0.5455 %
||T1||/||T2|| : 11.7140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | -0.662592 |
| 3 3 | 2 2 | 286 | | -0.662592 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.003943 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.004634 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.003996 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005199 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003962 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.008789 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | 0.004535 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004559 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.005673 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005021 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004626 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005444 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003726 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005355 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004166 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006065 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004440 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.003825 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.003557 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003558 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004318 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.003943 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.004634 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.003996 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005199 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003962 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.008789 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | -0.004535 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004559 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.005673 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005021 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004626 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005444 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003726 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005355 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004166 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006065 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004440 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.003825 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.003557 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003558 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004318 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012873 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005911 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.007961 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006053 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008197 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004516 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006053 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008197 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.003704 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007509 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004205 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005030 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007509 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004205 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003632 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004516 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003632 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005030 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012873 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005911 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003920 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004445 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005000 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004588 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005436 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.004124 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.013624 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006974 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.009446 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003843 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.004767 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008779 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003839 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004535 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.013624 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006974 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.009446 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004767 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008779 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003858 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010830 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003678 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010830 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003678 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003858 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003920 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004445 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005000 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004535 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.013624 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006974 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.009446 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004767 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008779 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004588 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005436 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.004124 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.013624 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006974 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.009446 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003843 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.004767 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008779 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003839 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003858 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.003402
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3763415307 10.2407739866
2 0.4456346483 12.1263356308
3 0.4962784882 13.5044246169
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.836646664880220
@@ 2 2 -459.767353547349842
@@ 2 3 -459.716709707424570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3187 %
Double Excitation Contribution : 3.6813 %
||T1||/||T2|| : 5.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.963085 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.079775 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196284
Printed all double excitations greater than 0.038373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4698 %
Double Excitation Contribution : 3.5302 %
||T1||/||T2|| : 5.2276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.743683 |
| 1 2 | 3 2 | 161 | | -0.567818 |
| 1 2 | 4 2 | 162 | | -0.225274 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.038321 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.048828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1495 %
Double Excitation Contribution : 3.8505 %
||T1||/||T2|| : 4.9971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.613890 |
| 1 2 | 3 2 | 161 | | 0.733931 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.041691 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058313 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.040144 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.052760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039245
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3667524501 9.9798418288
2 0.4094491075 11.1416769797
3 0.4862223040 13.2307819259
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.846235745531260
@@ 2 2 -459.803539088060575
@@ 2 3 -459.726765891590105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9432 %
Double Excitation Contribution (+/-): 0.2338 % / 0.8230 %
||T1||/||T2|| : 9.6761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.964984 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.033097 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.021301 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.028980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2015 %
Double Excitation Contribution (+/-): 0.1460 % / 0.6525 %
||T1||/||T2|| : 11.1461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.626817 |
| 1 2 | 3 2 | 161 | | 0.681923 |
| 1 2 | 4 2 | 162 | | 0.297517 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.018063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9378 %
Double Excitation Contribution (+/-): 0.2167 % / 0.8456 %
||T1||/||T2|| : 9.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.740177 |
| 1 2 | 3 2 | 161 | | 0.627551 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024067 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020613
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3763415307 10.2407739866
2 0.4456346483 12.1263356309
3 0.4962784882 13.5044246169
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.836646664879652
@@ 3 2 -459.767353547349160
@@ 3 3 -459.716709707423831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3187 %
Double Excitation Contribution : 3.6813 %
||T1||/||T2|| : 5.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.963085 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.079775 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196284
Printed all double excitations greater than 0.038373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4698 %
Double Excitation Contribution : 3.5302 %
||T1||/||T2|| : 5.2276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.743683 |
| 1 3 | 3 2 | 183 | | -0.567818 |
| 1 3 | 4 2 | 184 | | -0.225274 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.048828 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.038321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1495 %
Double Excitation Contribution : 3.8505 %
||T1||/||T2|| : 4.9971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.613890 |
| 1 3 | 3 2 | 183 | | 0.733931 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.041691 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.052760 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.040144 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039245
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3667524501 9.9798418288
2 0.4094491075 11.1416769797
3 0.4862223040 13.2307819259
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.846235745530635
@@ 3 2 -459.803539088059949
@@ 3 3 -459.726765891589537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9432 %
Double Excitation Contribution (+/-): 0.2338 % / 0.8230 %
||T1||/||T2|| : 9.6761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.964984 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.033097 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.028980 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.021301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2015 %
Double Excitation Contribution (+/-): 0.1460 % / 0.6525 %
||T1||/||T2|| : 11.1461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.626817 |
| 1 3 | 3 2 | 183 | | 0.681923 |
| 1 3 | 4 2 | 184 | | 0.297517 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.018063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9378 %
Double Excitation Contribution (+/-): 0.2167 % / 0.8456 %
||T1||/||T2|| : 9.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.740177 |
| 1 3 | 3 2 | 183 | | 0.627551 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024067 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020613
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5207712331 14.1709061091
2 0.5244607908 14.2713040809
3 0.5687678529 15.4769605726
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.692216962511566
@@ 4 2 -459.688527404825550
@@ 4 3 -459.644220342661640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2015 %
Double Excitation Contribution : 3.7985 %
||T1||/||T2|| : 5.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.689462 |
| 3 2 | 1 2 | 79 | | 0.689462 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.057949 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048826 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048826 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.057949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3986 %
Double Excitation Contribution : 3.6014 %
||T1||/||T2|| : 5.1737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.688970 |
| 3 2 | 1 2 | 79 | | -0.688970 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.045975 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.045975 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045975 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.045975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196366
Printed all double excitations greater than 0.037955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4520 %
Double Excitation Contribution : 3.5480 %
||T1||/||T2|| : 5.2139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.688140 |
| 3 2 | 2 2 | 80 | | -0.688137 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008877 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010366 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008877 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010366 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.008045 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010530 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.015835 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.029261 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.007926 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015126 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.029261 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015126 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011349 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.012415 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.009190 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.022513 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008287 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.009756 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.018378 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.022513 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.009756 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.018378 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.029261 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.022513 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015126 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.009756 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.018378 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.008045 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011349 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010530 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.012415 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.015835 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.009190 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.029261 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.022513 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008287 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.007926 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015126 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.009756 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.018378 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.011613 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.014580 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007799 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007799 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.011613 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.011613 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.011613 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.014580 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007799 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.014580 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.014580 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007799 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.011144 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.011702 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.016814 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.011327 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011144 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.009046 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009871 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.012186 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.018607 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011228 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008936 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018196 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013294 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018511 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011284 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.016814 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009632 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.029852 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.015507 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013405 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018196 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011902 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.007775 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008900 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008358 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018511 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011284 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.016814 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.011144 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.007928 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.016203 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.018511 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009401 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011284 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.014354 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009346 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018196 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010153 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008125 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.007809 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018196 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009632 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.011702 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.016814 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.011327 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011145 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.009046 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.015507 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013405 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018196 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011902 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009871 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.012186 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010153 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008125 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.007809 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018196 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018196 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013294 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.014354 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.007775 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008900 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.007928 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.016203 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.018511 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009401 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011284 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009346 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018196 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.029852 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.018607 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011228 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008936 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.007535
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5097534448 13.8710968390
2 0.5250818346 14.2882035429
3 0.5434464421 14.7879299327
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.703234750793456
@@ 4 2 -459.687906361003513
@@ 4 3 -459.669541753531803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0633 %
Double Excitation Contribution (+/-): 0.1723 % / 0.7643 %
||T1||/||T2|| : 10.2839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.695427 |
| 3 2 | 1 2 | 79 | | 0.695427 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021813 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8865 %
Double Excitation Contribution (+/-): 0.1847 % / 0.9288 %
||T1||/||T2|| : 9.4236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.698762 |
| 3 2 | 1 2 | 79 | | -0.698762 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027860 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2283 %
Double Excitation Contribution (+/-): 0.1274 % / 0.6442 %
||T1||/||T2|| : 11.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.692320 |
| 3 2 | 2 2 | 80 | | 0.692319 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003793 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003793 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004887 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005313 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004887 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005313 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004142 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004808 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.003983 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007154 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005001 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004199 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014680 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007634 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005353 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004024 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003711 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004260 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.010549 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.004863 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008751 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004199 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014680 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004260 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.010549 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007634 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.004863 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008751 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004142 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004808 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.003983 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007154 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005353 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004024 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005001 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003711 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005550 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003718 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005103 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003718 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006280 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004181 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004534 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006280 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.007429 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004166 |
| 1 1 3 2 | 34 27 1 2 | 171 185 | (-) 41203 | 0.003742 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005103 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006212 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.007429 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005201 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.004062 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004166 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005550 |
| 1 1 3 2 | 26 35 1 2 | 163 193 | (-) 42979 | 0.003742 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005700 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005992 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.008654 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005674 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.003767 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005731 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.004568 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004990 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.006190 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006924 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005748 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004619 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004808 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014810 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005327 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006311 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005929 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003962 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003615 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004036 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004703 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004352 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.004831 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003551 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003986 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008210 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.005660 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.009561 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004757 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005688 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.007398 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004462 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003609 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004754 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009257 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005049 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003752 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005701 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005992 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.008654 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005674 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.003767 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005731 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004568 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005327 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006311 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005929 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003962 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004990 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.006190 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005049 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003752 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004808 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.004831 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.007398 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003615 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004036 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004703 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003986 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008210 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.005660 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.009561 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004757 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005688 |
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003609 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004754 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009257 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014810 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004462 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006924 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003551 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005748 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004619 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.003514
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.2129881956010422
Iter. 1: Coupled cluster CC3 energy : -460.2230339682975568
Iter. 2: Coupled cluster CC3 energy : -460.2234015450744664
Iter. 3: Coupled cluster CC3 energy : -460.2235445934531981
Iter. 4: Coupled cluster CC3 energy : -460.2235463941308922
Iter. 5: Coupled cluster CC3 energy : -460.2235426581139563
Iter. 6: Coupled cluster CC3 energy : -460.2235431945259734
Iter. 7: Coupled cluster CC3 energy : -460.2235432574050833
Iter. 8: Coupled cluster CC3 energy : -460.2235432531783772
CC3 energy converged to within 0.10D-07 is -460.223543253178
Final 2-norm of the CC vector function: 6.52144387D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8391020745
Total RSTAR energy: -460.2129881956
Total CC3 energy: -460.2235432532
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108415
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.567561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5184948829 14.1089634691
2 0.5543510104 15.0846583320
3 0.5636342927 15.3372692932
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.705048370293071
@@ 1 2 -459.669192242747670
@@ 1 3 -459.659908960456619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2374 %
Double Excitation Contribution : 3.7626 %
||T1||/||T2|| : 5.0574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.689646 |
| 3 3 | 1 2 | 285 | | -0.689646 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060215 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3834 %
Double Excitation Contribution : 6.6166 %
||T1||/||T2|| : 3.7568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.920907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.061244 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070322 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055788 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070322 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.193270
Printed all double excitations greater than 0.051446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6139 %
Double Excitation Contribution : 5.3861 %
||T1||/||T2|| : 4.1912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | -0.282481 |
| 2 2 | 1 2 | 239 | | 0.634901 |
| 3 3 | 1 2 | 285 | | 0.634901 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.056707 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.086769 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.056707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.194539
Printed all double excitations greater than 0.046416
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= 0.563634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518497 14.109015
2 0.554352 15.084692
3 0.563639 15.337407
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.659903888503891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2374 %
Double Excitation Contribution : 3.7626 %
||T1||/||T2|| : 5.0574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.689646 |
| 3 3 | 1 2 | 285 | | -0.689646 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060215 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3839 %
Double Excitation Contribution : 6.6161 %
||T1||/||T2|| : 3.7569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.920878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.061240 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070318 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055785 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070318 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.193271
Printed all double excitations greater than 0.051444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6152 %
Double Excitation Contribution : 5.3848 %
||T1||/||T2|| : 4.1918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | -0.282479 |
| 2 2 | 1 2 | 239 | | 0.634889 |
| 3 3 | 1 2 | 285 | | 0.634889 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.056694 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.086741 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.056694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.194541
Printed all double excitations greater than 0.046410
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= 0.554352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518511 14.109409
2 0.554368 15.085125
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.669175087679434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2402 %
Double Excitation Contribution : 3.7598 %
||T1||/||T2|| : 5.0593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.689657 |
| 3 3 | 1 2 | 285 | | -0.689657 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060179 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196204
Printed all double excitations greater than 0.038781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3910 %
Double Excitation Contribution : 6.6090 %
||T1||/||T2|| : 3.7591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.920920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.061198 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070247 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055746 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070247 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.193278
Printed all double excitations greater than 0.051416
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518556 14.110625
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.704987300130142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2479 %
Double Excitation Contribution : 3.7521 %
||T1||/||T2|| : 5.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.689685 |
| 3 3 | 1 2 | 285 | | -0.689685 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060082 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196212
Printed all double excitations greater than 0.038741
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.511808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4885229416 13.2933854597
2 0.5080484716 13.8247021584
3 0.5115192480 13.9191467869
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.735020311560731
@@ 1 2 -459.715494781564189
@@ 1 3 -459.712024005224976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1533 %
Double Excitation Contribution (+/-): 0.3413 % / 0.5054 %
||T1||/||T2|| : 10.8217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.668004 |
| 3 3 | 1 2 | 285 | | 0.668004 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8634 %
Double Excitation Contribution (+/-): 0.2084 % / 0.9282 %
||T1||/||T2|| : 9.3263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.695028 |
| 3 3 | 1 2 | 285 | | 0.695028 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1705 %
Double Excitation Contribution (+/-): 0.2060 % / 0.6235 %
||T1||/||T2|| : 10.9341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | -0.663300 |
| 3 3 | 2 2 | 286 | | -0.663300 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.004378 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.005179 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004436 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005838 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004188 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.009597 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | 0.004877 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004835 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003825 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.006477 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005793 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.003751 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005143 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005901 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003944 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005545 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004530 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006554 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004624 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.003671 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.004076 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.003933 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003744 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004588 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.004378 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.005179 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004436 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005838 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004188 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.009597 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | -0.004877 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004835 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003825 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.006477 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005793 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.003751 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005143 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005901 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003944 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005545 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004530 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006554 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004624 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.003671 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.004076 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.003933 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003744 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004588 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014463 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006279 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008962 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007259 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009568 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004757 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007259 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009568 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.004131 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.008288 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004567 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005290 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.008288 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004567 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003810 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004757 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003810 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005290 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014463 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006279 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003989 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004697 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005143 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004940 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005973 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.004404 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.014691 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007293 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.003824 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.010417 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004105 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.004987 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.009137 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003989 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004877 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.014691 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.007293 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010417 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004987 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.009137 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003980 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.011447 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003790 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011447 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003790 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003980 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003989 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004697 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005143 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004877 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.014691 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.007293 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010417 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004987 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.009137 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004940 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005973 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.004404 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.014691 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007293 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.003824 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.010417 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004105 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.004987 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.009137 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003989 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003980 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.003643
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= 0.511519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488523 13.293384
2 0.508048 13.824700
3 0.511519 13.919148
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 -459.712023952677953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1533 %
Double Excitation Contribution (+/-): 0.3413 % / 0.5054 %
||T1||/||T2|| : 10.8217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.668004 |
| 3 3 | 1 2 | 285 | | 0.668004 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8634 %
Double Excitation Contribution (+/-): 0.2084 % / 0.9282 %
||T1||/||T2|| : 9.3263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.695028 |
| 3 3 | 1 2 | 285 | | 0.695028 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1705 %
Double Excitation Contribution (+/-): 0.2060 % / 0.6235 %
||T1||/||T2|| : 10.9341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | -0.663300 |
| 3 3 | 2 2 | 286 | | -0.663300 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.004378 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.005179 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004436 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005838 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004188 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.009597 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | 0.004877 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004835 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003825 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.006477 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005793 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.003751 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005143 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005901 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003944 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005545 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004530 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006554 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004624 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.003671 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.004076 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.003933 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003744 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004588 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.004378 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.005179 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004436 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005838 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004188 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.009597 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | -0.004877 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004835 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003825 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.006477 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005793 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.003751 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005143 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005901 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003944 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005545 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004530 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006554 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004624 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.003671 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.004076 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.003933 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003744 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004588 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014463 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006279 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008962 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007259 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009568 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004757 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007259 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009568 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.004131 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.008288 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004567 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005290 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.008288 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004567 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003810 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004757 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003810 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005290 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014463 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006279 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003989 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004697 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005143 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004940 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005973 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.004404 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.014691 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007293 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.003824 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.010417 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004105 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.004987 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.009137 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003989 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004877 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.014691 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.007293 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010417 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004987 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.009137 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003980 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.011447 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003790 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011447 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003790 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003980 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003989 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004697 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005143 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004877 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.014691 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.007293 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010417 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004987 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.009137 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004940 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005973 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.004404 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.014691 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007293 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.003824 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.010417 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004105 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.004987 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.009137 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003989 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003980 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.003643
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= 0.508048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488522 13.293365
2 0.508048 13.824676
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.715495740459289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1533 %
Double Excitation Contribution (+/-): 0.3413 % / 0.5054 %
||T1||/||T2|| : 10.8217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.668004 |
| 3 3 | 1 2 | 285 | | 0.668004 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8634 %
Double Excitation Contribution (+/-): 0.2084 % / 0.9282 %
||T1||/||T2|| : 9.3263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.695028 |
| 3 3 | 1 2 | 285 | | 0.695028 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021322
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488538 13.293789
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.735005485396073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1544 %
Double Excitation Contribution (+/-): 0.3408 % / 0.5049 %
||T1||/||T2|| : 10.8285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.668011 |
| 3 3 | 1 2 | 285 | | 0.668011 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018392
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.496278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3737168812 10.1693536394
2 0.4439042994 12.0792504442
3 0.4937847720 13.4365671477
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.849826372001758
@@ 2 2 -459.779638953751260
@@ 2 3 -459.729758481187332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4652 %
Double Excitation Contribution : 4.5348 %
||T1||/||T2|| : 4.5882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.958698 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.091994 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.069344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9021 %
Double Excitation Contribution : 4.0979 %
||T1||/||T2|| : 4.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.746995 |
| 1 2 | 3 2 | 161 | | -0.560796 |
| 1 2 | 4 2 | 162 | | -0.222199 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.041896 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.044233 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195859
Printed all double excitations greater than 0.040486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3648 %
Double Excitation Contribution : 4.6352 %
||T1||/||T2|| : 4.5359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.605072 |
| 1 2 | 3 2 | 161 | | 0.735568 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.049480 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.066298 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.045778 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.059259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043059
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= 0.493785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373718 10.169378
2 0.443906 12.079308
3 0.493786 13.436609
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.729756941971857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4652 %
Double Excitation Contribution : 4.5348 %
||T1||/||T2|| : 4.5882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.958699 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.091994 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.069344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9021 %
Double Excitation Contribution : 4.0979 %
||T1||/||T2|| : 4.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.746999 |
| 1 2 | 3 2 | 161 | | -0.560792 |
| 1 2 | 4 2 | 162 | | -0.222198 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.041896 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.044233 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195859
Printed all double excitations greater than 0.040486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3648 %
Double Excitation Contribution : 4.6352 %
||T1||/||T2|| : 4.5359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.605064 |
| 1 2 | 3 2 | 161 | | 0.735574 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.049479 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.066298 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.045778 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.059259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043059
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= 0.443906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373773 10.170875
2 0.443966 12.080939
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 -459.779576912570803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4840 %
Double Excitation Contribution : 4.5160 %
||T1||/||T2|| : 4.5982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.958798 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.091692 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.069035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9121 %
Double Excitation Contribution : 4.0879 %
||T1||/||T2|| : 4.8438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.747067 |
| 1 2 | 3 2 | 161 | | -0.560804 |
| 1 2 | 4 2 | 162 | | -0.222158 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.041739 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.044118 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195869
Printed all double excitations greater than 0.040437
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373847 10.172885
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.849696584725677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5078 %
Double Excitation Contribution : 4.4922 %
||T1||/||T2|| : 4.6109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.958920 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.091313 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042390
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.486222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3647034597 9.9240859633
2 0.4088122604 11.1243474865
3 0.4842091820 13.1760020898
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.858839793526556
@@ 2 2 -459.814730992815385
@@ 2 3 -459.739334071163114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6814 %
Double Excitation Contribution (+/-): 0.3030 % / 1.0156 %
||T1||/||T2|| : 8.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.963947 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.038421 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.026434 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.035106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0723 %
Double Excitation Contribution (+/-): 0.1730 % / 0.7547 %
||T1||/||T2|| : 10.3339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.631895 |
| 1 2 | 3 2 | 161 | | 0.678142 |
| 1 2 | 4 2 | 162 | | 0.295063 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.020862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6912 %
Double Excitation Contribution (+/-): 0.2769 % / 1.0319 %
||T1||/||T2|| : 8.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.736180 |
| 1 2 | 3 2 | 161 | | 0.630434 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.024752 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.028596 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.033256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022881
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= 0.484209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364702 9.924039
2 0.408813 11.124354
3 0.484208 13.175971
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 -459.739335203555811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6814 %
Double Excitation Contribution (+/-): 0.3030 % / 1.0156 %
||T1||/||T2|| : 8.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.963947 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.038421 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.026434 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.035106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0723 %
Double Excitation Contribution (+/-): 0.1730 % / 0.7547 %
||T1||/||T2|| : 10.3339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.631897 |
| 1 2 | 3 2 | 161 | | 0.678140 |
| 1 2 | 4 2 | 162 | | 0.295063 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.020862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6912 %
Double Excitation Contribution (+/-): 0.2769 % / 1.0319 %
||T1||/||T2|| : 8.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.736176 |
| 1 2 | 3 2 | 161 | | 0.630439 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.024752 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.028595 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.033256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022881
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= 0.408813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364770 9.925901
2 0.408883 11.126264
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.814660566560747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6898 %
Double Excitation Contribution (+/-): 0.3007 % / 1.0095 %
||T1||/||T2|| : 8.6790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.963991 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.038229 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.026236 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0752 %
Double Excitation Contribution (+/-): 0.1723 % / 0.7525 %
||T1||/||T2|| : 10.3503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.631938 |
| 1 2 | 3 2 | 161 | | 0.678141 |
| 1 2 | 4 2 | 162 | | 0.295044 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.020793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019234
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364810 9.926983
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 -459.858733346480165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6941 %
Double Excitation Contribution (+/-): 0.2995 % / 1.0064 %
||T1||/||T2|| : 8.6936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.964016 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.038135 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.026144 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022855
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.496278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3737168812 10.1693536394
2 0.4439042994 12.0792504442
3 0.4937847720 13.4365671477
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.849826372001814
@@ 3 2 -459.779638953751260
@@ 3 3 -459.729758481187048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4652 %
Double Excitation Contribution : 4.5348 %
||T1||/||T2|| : 4.5882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.958698 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.091994 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.069344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9021 %
Double Excitation Contribution : 4.0979 %
||T1||/||T2|| : 4.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.746995 |
| 1 3 | 3 2 | 183 | | -0.560796 |
| 1 3 | 4 2 | 184 | | -0.222199 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.041896 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055995 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.044233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195859
Printed all double excitations greater than 0.040486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3648 %
Double Excitation Contribution : 4.6352 %
||T1||/||T2|| : 4.5359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.605072 |
| 1 3 | 3 2 | 183 | | 0.735568 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.049480 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.059259 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.045778 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.066298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043059
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= 0.493785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373718 10.169378
2 0.443906 12.079308
3 0.493786 13.436609
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.729756941971345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4652 %
Double Excitation Contribution : 4.5348 %
||T1||/||T2|| : 4.5882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.958699 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.091994 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.069344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9021 %
Double Excitation Contribution : 4.0979 %
||T1||/||T2|| : 4.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.746999 |
| 1 3 | 3 2 | 183 | | -0.560792 |
| 1 3 | 4 2 | 184 | | -0.222198 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.041896 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055995 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.044233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195859
Printed all double excitations greater than 0.040486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3648 %
Double Excitation Contribution : 4.6352 %
||T1||/||T2|| : 4.5359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.605064 |
| 1 3 | 3 2 | 183 | | 0.735574 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.049479 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.059259 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.045778 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.066298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043059
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= 0.443906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373773 10.170875
2 0.443966 12.080939
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 -459.779576912570747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4840 %
Double Excitation Contribution : 4.5160 %
||T1||/||T2|| : 4.5982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.958798 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.091692 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.069035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9121 %
Double Excitation Contribution : 4.0879 %
||T1||/||T2|| : 4.8438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.747067 |
| 1 3 | 3 2 | 183 | | -0.560804 |
| 1 3 | 4 2 | 184 | | -0.222158 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.041739 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055850 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.044118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195869
Printed all double excitations greater than 0.040437
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373847 10.172885
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.849696584725507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5078 %
Double Excitation Contribution : 4.4922 %
||T1||/||T2|| : 4.6109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.958920 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.091313 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042390
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.486222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3647034597 9.9240859633
2 0.4088122604 11.1243474865
3 0.4842091820 13.1760020898
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.858839793526499
@@ 3 2 -459.814730992815441
@@ 3 3 -459.739334071162659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6814 %
Double Excitation Contribution (+/-): 0.3030 % / 1.0156 %
||T1||/||T2|| : 8.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.963947 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.038421 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.035106 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.026434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0723 %
Double Excitation Contribution (+/-): 0.1730 % / 0.7547 %
||T1||/||T2|| : 10.3339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.631895 |
| 1 3 | 3 2 | 183 | | 0.678142 |
| 1 3 | 4 2 | 184 | | 0.295063 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.020862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6912 %
Double Excitation Contribution (+/-): 0.2769 % / 1.0319 %
||T1||/||T2|| : 8.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.736180 |
| 1 3 | 3 2 | 183 | | 0.630434 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.028596 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.033256 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.024752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022881
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= 0.484209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364702 9.924039
2 0.408813 11.124354
3 0.484208 13.175971
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 -459.739335203555299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6814 %
Double Excitation Contribution (+/-): 0.3030 % / 1.0156 %
||T1||/||T2|| : 8.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.963947 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.038421 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.035106 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.026434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0723 %
Double Excitation Contribution (+/-): 0.1730 % / 0.7547 %
||T1||/||T2|| : 10.3339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.631897 |
| 1 3 | 3 2 | 183 | | 0.678140 |
| 1 3 | 4 2 | 184 | | 0.295063 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.020862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6912 %
Double Excitation Contribution (+/-): 0.2769 % / 1.0319 %
||T1||/||T2|| : 8.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.736176 |
| 1 3 | 3 2 | 183 | | 0.630439 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.028595 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.033256 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.024752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022881
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= 0.408813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364770 9.925901
2 0.408883 11.126264
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.814660566560690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6898 %
Double Excitation Contribution (+/-): 0.3007 % / 1.0095 %
||T1||/||T2|| : 8.6790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.963991 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.038229 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034882 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.026236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0752 %
Double Excitation Contribution (+/-): 0.1723 % / 0.7525 %
||T1||/||T2|| : 10.3503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.631938 |
| 1 3 | 3 2 | 183 | | 0.678141 |
| 1 3 | 4 2 | 184 | | 0.295044 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.020793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019234
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364810 9.926983
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 -459.858733346480108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6941 %
Double Excitation Contribution (+/-): 0.2995 % / 1.0064 %
||T1||/||T2|| : 8.6936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.964016 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.038135 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034776 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.026144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022855
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.568768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5184935932 14.1089283762
2 0.5222296870 14.2105926582
3 0.5677961173 15.4505183018
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.705049659932001
@@ 4 2 -459.701313566200838
@@ 4 3 -459.655747135842262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4481 %
Double Excitation Contribution : 4.5519 %
||T1||/||T2|| : 4.5792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.686812 |
| 3 2 | 1 2 | 79 | | 0.686812 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063612 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056329 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056329 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6230 %
Double Excitation Contribution : 4.3770 %
||T1||/||T2|| : 4.6740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.686344 |
| 3 2 | 1 2 | 79 | | -0.686344 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053620 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053620 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053620 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195574
Printed all double excitations greater than 0.041843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9756 %
Double Excitation Contribution : 4.0244 %
||T1||/||T2|| : 4.8835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.686689 |
| 3 2 | 2 2 | 80 | | -0.686689 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009240 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010614 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009240 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010614 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.008678 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011513 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016791 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.031225 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008215 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015669 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.031225 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015669 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012779 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.013966 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.009849 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.024596 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008847 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.010188 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019142 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.024596 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.010188 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019142 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.031225 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.024596 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015669 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.010188 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019142 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.008678 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012779 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011513 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.013966 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016791 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.009849 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.031225 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.024596 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008847 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008215 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015669 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.010188 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019142 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013053 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015659 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008343 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008343 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.013053 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013053 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.013053 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015659 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.008343 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015659 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015659 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.008343 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.011556 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.013335 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.018495 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012260 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011556 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.009394 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010831 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.013207 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.020373 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011857 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009338 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018826 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013954 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.019796 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011765 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.018495 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009692 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.033582 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016772 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014226 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018826 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012297 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008189 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009279 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008729 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.019796 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011765 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.018495 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.011556 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.008672 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017371 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.019796 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009817 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011765 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.017178 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010216 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018826 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.011100 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008414 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008059 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018826 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009692 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.013335 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.018495 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012260 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011556 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.009394 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016772 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014226 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018826 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012297 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010831 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.013207 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.011100 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008414 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008059 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018826 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018826 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013954 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.017178 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008189 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009279 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.008672 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017371 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.019796 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009817 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011765 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010216 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018826 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.033582 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.020373 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011857 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009338 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.008024
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= 0.567796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518494 14.108949
2 0.522230 14.210609
3 0.567797 15.450540
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 -459.655746326265785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4481 %
Double Excitation Contribution : 4.5519 %
||T1||/||T2|| : 4.5792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.686812 |
| 3 2 | 1 2 | 79 | | 0.686812 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063612 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056329 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056329 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6230 %
Double Excitation Contribution : 4.3770 %
||T1||/||T2|| : 4.6740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.686344 |
| 3 2 | 1 2 | 79 | | -0.686344 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053620 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053620 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053620 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195574
Printed all double excitations greater than 0.041843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9756 %
Double Excitation Contribution : 4.0244 %
||T1||/||T2|| : 4.8835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.686689 |
| 3 2 | 2 2 | 80 | | -0.686689 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009240 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010614 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009240 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010614 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.008678 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011513 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016791 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.031225 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008215 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015669 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.031225 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015669 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012779 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.013966 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.009849 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.024596 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008847 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.010188 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019142 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.024596 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.010188 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019142 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.031225 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.024596 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015669 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.010188 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019142 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.008678 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012779 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011513 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.013966 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016791 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.009849 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.031225 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.024596 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008847 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008215 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015669 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.010188 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019142 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013053 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015659 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008343 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008343 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.013053 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013053 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.013053 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015659 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.008343 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015659 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015659 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.008343 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.011556 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.013335 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.018495 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012260 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011556 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.009394 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010831 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.013207 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.020373 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011857 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009338 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018826 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013954 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.019796 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011765 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.018495 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009692 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.033582 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016772 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014226 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018826 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012297 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008189 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009279 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008729 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.019796 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011765 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.018495 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.011556 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.008672 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017371 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.019796 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009817 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011765 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.017178 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010216 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018826 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.011100 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008414 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008059 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018826 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009692 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.013335 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.018495 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012260 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011556 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.009394 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016772 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014226 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018826 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012297 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010831 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.013207 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.011100 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008414 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008059 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018826 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018826 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013954 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.017178 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008189 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009279 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.008672 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017371 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.019796 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009817 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011765 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010216 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018826 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.033582 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.020373 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011857 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009338 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.008024
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= 0.522230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518550 14.110455
2 0.522278 14.211894
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.701265731704780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4617 %
Double Excitation Contribution : 4.5383 %
||T1||/||T2|| : 4.5864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.686862 |
| 3 2 | 1 2 | 79 | | 0.686862 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063497 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056182 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056182 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6362 %
Double Excitation Contribution : 4.3638 %
||T1||/||T2|| : 4.6814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.686393 |
| 3 2 | 1 2 | 79 | | -0.686393 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053478 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053478 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053478 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041779
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518553 14.110533
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 -459.704990690499358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4617 %
Double Excitation Contribution : 4.5383 %
||T1||/||T2|| : 4.5864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.686862 |
| 3 2 | 1 2 | 79 | | 0.686862 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063497 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056182 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056182 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042606
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.543446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5080192965 13.8239082639
2 0.5231986701 14.2369600308
3 0.5432392616 14.7822922645
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.715523956652078
@@ 4 2 -459.700344583055767
@@ 4 3 -459.680303991609890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8610 %
Double Excitation Contribution (+/-): 0.2088 % / 0.9302 %
||T1||/||T2|| : 9.3164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.695019 |
| 3 2 | 1 2 | 79 | | 0.695019 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025665 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021391 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021391 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6483 %
Double Excitation Contribution (+/-): 0.2279 % / 1.1238 %
||T1||/||T2|| : 8.5429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.698008 |
| 3 2 | 1 2 | 79 | | -0.698008 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030926 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1186 %
Double Excitation Contribution (+/-): 0.1482 % / 0.7332 %
||T1||/||T2|| : 10.6048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.692600 |
| 3 2 | 2 2 | 80 | | 0.692600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003832 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003832 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005053 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005442 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005053 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005442 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004390 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005214 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004210 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007632 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005184 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004437 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.015687 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007932 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005933 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004341 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003879 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004599 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.011576 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005076 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009114 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004437 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.015687 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004599 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.011576 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007932 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005076 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009114 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004390 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005214 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004210 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007632 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005933 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004341 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005184 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003879 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005813 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003932 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005393 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003932 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.007120 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005049 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005250 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.007120 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008050 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004352 |
| 1 1 3 2 | 34 27 1 2 | 171 185 | (-) 41203 | 0.003908 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005393 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006872 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008050 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005568 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.004315 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004352 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005813 |
| 1 1 3 2 | 26 35 1 2 | 163 193 | (-) 42979 | 0.003908 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006486 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006848 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (+) 74159 | 0.003799 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.009574 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006116 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003792 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.004003 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005965 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.004735 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003874 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.005458 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003841 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.006704 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007623 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006074 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004818 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005073 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016811 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005843 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006761 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006175 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004137 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003882 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004255 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004894 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004543 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005877 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003894 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003818 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004351 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008803 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006056 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010305 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004978 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005964 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008645 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004915 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003923 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005144 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009604 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005468 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003836 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003894 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006486 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006848 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (+) 88281 | -0.003799 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.009574 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006116 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003792 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.004003 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005965 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004735 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005843 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006761 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006175 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004137 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003874 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.005458 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003841 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.006704 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005468 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003836 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005073 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005877 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008645 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003882 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004255 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004894 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004351 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008803 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006056 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010305 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004978 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005964 |
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003923 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005144 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009604 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016811 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004915 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007623 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003818 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006074 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004818 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.003755
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= 0.543239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508019 13.823907
2 0.523199 14.236958
3 0.543239 14.782293
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 -459.680303949200095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8610 %
Double Excitation Contribution (+/-): 0.2088 % / 0.9302 %
||T1||/||T2|| : 9.3164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.695019 |
| 3 2 | 1 2 | 79 | | 0.695019 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025665 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021391 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021391 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6483 %
Double Excitation Contribution (+/-): 0.2279 % / 1.1238 %
||T1||/||T2|| : 8.5429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.698008 |
| 3 2 | 1 2 | 79 | | -0.698008 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030926 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1186 %
Double Excitation Contribution (+/-): 0.1482 % / 0.7332 %
||T1||/||T2|| : 10.6048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.692600 |
| 3 2 | 2 2 | 80 | | 0.692600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003832 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003832 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005053 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005442 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005053 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005442 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004390 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005214 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004210 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007632 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005184 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004437 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.015687 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007932 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005933 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004341 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003879 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004599 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.011576 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005076 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009114 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004437 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.015687 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004599 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.011576 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007932 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005076 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009114 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004390 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005214 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004210 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007632 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005933 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004341 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005184 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003879 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005813 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003932 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005393 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003932 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.007120 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005049 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005250 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.007120 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008050 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004352 |
| 1 1 3 2 | 34 27 1 2 | 171 185 | (-) 41203 | 0.003908 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005393 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006872 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008050 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005568 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.004315 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004352 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005813 |
| 1 1 3 2 | 26 35 1 2 | 163 193 | (-) 42979 | 0.003908 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006486 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006848 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (+) 74159 | 0.003799 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.009574 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006116 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003792 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.004003 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005965 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.004735 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003874 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.005458 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003841 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.006704 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007623 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006074 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004818 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005073 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016811 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005843 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006761 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006175 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004137 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003882 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004255 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004894 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004543 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005877 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003894 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003818 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004351 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008803 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006056 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010305 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004978 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005964 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008645 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004915 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003923 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005144 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009604 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005468 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003836 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003894 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006486 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006848 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (+) 88281 | -0.003799 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.009574 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006116 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003792 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.004003 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005965 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004735 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005843 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006761 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006175 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004137 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003874 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.005458 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003841 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.006704 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005468 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003836 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005073 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005877 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008645 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003882 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004255 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004894 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004351 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008803 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006056 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010305 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004978 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005964 |
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003923 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005144 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009604 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016811 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004915 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007623 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003818 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006074 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004818 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.003755
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= 0.523199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508038 13.824408
2 0.523220 14.237547
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.700323030676202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8624 %
Double Excitation Contribution (+/-): 0.2085 % / 0.9291 %
||T1||/||T2|| : 9.3222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.695025 |
| 3 2 | 1 2 | 79 | | 0.695025 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025636 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021365 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021365 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6501 %
Double Excitation Contribution (+/-): 0.2276 % / 1.1223 %
||T1||/||T2|| : 8.5486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.698015 |
| 3 2 | 1 2 | 79 | | -0.698015 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030899 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023237
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508034 13.824302
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.715509496836432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8624 %
Double Excitation Contribution (+/-): 0.2085 % / 0.9291 %
||T1||/||T2|| : 9.3222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.695025 |
| 3 2 | 1 2 | 79 | | 0.695025 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025636 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021365 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021365 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021332
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.8391020745
Total MP2 energy: -460.1983888082
Total CC2 energy: -460.1995127354
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5237115 | 14.25092 | 114941.392 | 97.65 |
| ^1A1 | 2 | 0.5618696 | 15.28925 | 123316.129 | 96.38 |
| ^1A1 | 3 | 0.5698291 | 15.50584 | 125063.041 | 96.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4906631 | 13.35162 | 107688.094 | 99.42 |
| ^3A1 | 2 | 0.5117758 | 13.92613 | 112321.805 | 99.24 |
| ^3A1 | 3 | 0.5151423 | 14.01773 | 113060.657 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3769137 | 10.25634 | 82722.988 | 96.91 |
| ^1B1 | 2 | 0.4492088 | 12.22359 | 98589.925 | 97.43 |
| ^1B1 | 3 | 0.4990099 | 13.57875 | 109520.020 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3675510 | 10.00157 | 80668.111 | 99.07 |
| ^3B1 | 2 | 0.4124729 | 11.22396 | 90527.348 | 99.39 |
| ^3B1 | 3 | 0.4883181 | 13.28781 | 107173.430 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3769137 | 10.25634 | 82722.988 | 96.91 |
| ^1B2 | 2 | 0.4492088 | 12.22359 | 98589.925 | 97.43 |
| ^1B2 | 3 | 0.4990099 | 13.57875 | 109520.020 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3675510 | 10.00157 | 80668.111 | 99.07 |
| ^3B2 | 2 | 0.4124729 | 11.22396 | 90527.348 | 99.39 |
| ^3B2 | 3 | 0.4883181 | 13.28781 | 107173.430 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5237116 | 14.25092 | 114941.401 | 97.15 |
| ^1A2 | 2 | 0.5273802 | 14.35075 | 115746.578 | 97.29 |
| ^1A2 | 3 | 0.5748226 | 15.64172 | 126158.979 | 97.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5117758 | 13.92613 | 112321.807 | 99.24 |
| ^3A2 | 2 | 0.5285591 | 14.38283 | 116005.323 | 99.13 |
| ^3A2 | 3 | 0.5475711 | 14.90017 | 120177.958 | 99.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6758012127
2 ^1A1 -459.6376431048
3 ^1A1 -459.6296835880
1 ^3A1 -459.7088496724
2 ^3A1 -459.6877369331
3 ^3A1 -459.6843704723
1 ^1B1 -459.8225990670
2 ^1B1 -459.7503039805
3 ^1B1 -459.7005028018
1 ^3B1 -459.8319617727
2 ^3B1 -459.7870397856
3 ^3B1 -459.7111946549
1 ^1B2 -459.8225990670
2 ^1B2 -459.7503039805
3 ^1B2 -459.7005028018
1 ^3B2 -459.8319617727
2 ^3B2 -459.7870397856
3 ^3B2 -459.7111946549
1 ^1A2 -459.6758011720
2 ^1A2 -459.6721325156
3 ^1A2 -459.6246901277
1 ^3A2 -459.6877369201
2 ^3A2 -459.6709535873
3 ^3A2 -459.6519416646
Total SCF energy: -459.8391020745
Total RSTAR energy: -460.1995127354
Total CCSD energy: -460.2129881956
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5207716 | 14.17092 | 114296.164 | 96.83 |
| ^1A1 | 2 | 0.5578628 | 15.18022 | 122436.727 | 94.89 |
| ^1A1 | 3 | 0.5675609 | 15.44412 | 124565.218 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4893340 | 13.31546 | 107396.405 | 99.29 |
| ^3A1 | 2 | 0.5097532 | 13.87109 | 111877.895 | 99.06 |
| ^3A1 | 3 | 0.5118076 | 13.92699 | 112328.781 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3763415 | 10.24077 | 82597.418 | 96.32 |
| ^1B1 | 2 | 0.4456346 | 12.12634 | 97805.499 | 96.47 |
| ^1B1 | 3 | 0.4962785 | 13.50442 | 108920.537 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3667525 | 9.97984 | 80492.858 | 98.94 |
| ^3B1 | 2 | 0.4094491 | 11.14168 | 89863.691 | 99.20 |
| ^3B1 | 3 | 0.4862223 | 13.23078 | 106713.460 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3763415 | 10.24077 | 82597.418 | 96.32 |
| ^1B2 | 2 | 0.4456346 | 12.12634 | 97805.499 | 96.47 |
| ^1B2 | 3 | 0.4962785 | 13.50442 | 108920.537 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3667525 | 9.97984 | 80492.858 | 98.94 |
| ^3B2 | 2 | 0.4094491 | 11.14168 | 89863.691 | 99.20 |
| ^3B2 | 3 | 0.4862223 | 13.23078 | 106713.460 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5207712 | 14.17091 | 114296.073 | 96.20 |
| ^1A2 | 2 | 0.5244608 | 14.27130 | 115105.838 | 96.40 |
| ^1A2 | 3 | 0.5687679 | 15.47696 | 124830.114 | 96.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5097534 | 13.87110 | 111877.948 | 99.06 |
| ^3A2 | 2 | 0.5250818 | 14.28820 | 115242.141 | 98.89 |
| ^3A2 | 3 | 0.5434464 | 14.78793 | 119272.706 | 99.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6922165512
2 ^1A1 -459.6551254140
3 ^1A1 -459.6454272957
1 ^3A1 -459.7236541635
2 ^3A1 -459.7032349957
3 ^3A1 -459.7011806074
1 ^1B1 -459.8366466649
2 ^1B1 -459.7673535473
3 ^1B1 -459.7167097074
1 ^3B1 -459.8462357455
2 ^3B1 -459.8035390881
3 ^3B1 -459.7267658916
1 ^1B2 -459.8366466649
2 ^1B2 -459.7673535473
3 ^1B2 -459.7167097074
1 ^3B2 -459.8462357455
2 ^3B2 -459.8035390881
3 ^3B2 -459.7267658916
1 ^1A2 -459.6922169625
2 ^1A2 -459.6885274048
3 ^1A2 -459.6442203427
1 ^3A2 -459.7032347508
2 ^3A2 -459.6879063610
3 ^3A2 -459.6695417535
Total SCF energy: -459.8391020745
Total RSTAR energy: -460.2129881956
Total CC3 energy: -460.2235432532
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5185560 | 14.11063 | 113809.876 | 96.25 |
| ^1A1 | 2 | 0.5543682 | 15.08513 | 121669.748 | 93.39 |
| ^1A1 | 3 | 0.5636394 | 15.33741 | 123704.541 | 94.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4885378 | 13.29379 | 107221.646 | 99.15 |
| ^3A1 | 2 | 0.5080475 | 13.82468 | 111503.540 | 98.86 |
| ^3A1 | 3 | 0.5115193 | 13.91915 | 112265.509 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3738467 | 10.17289 | 82049.859 | 95.51 |
| ^1B1 | 2 | 0.4439663 | 12.08094 | 97439.348 | 95.91 |
| ^1B1 | 3 | 0.4937863 | 13.43661 | 108373.568 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3648099 | 9.92698 | 80066.519 | 98.69 |
| ^3B1 | 2 | 0.4088827 | 11.12626 | 89739.376 | 99.08 |
| ^3B1 | 3 | 0.4842080 | 13.17597 | 106271.382 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3738467 | 10.17289 | 82049.859 | 95.51 |
| ^1B2 | 2 | 0.4439663 | 12.08094 | 97439.348 | 95.91 |
| ^1B2 | 3 | 0.4937863 | 13.43661 | 108373.568 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3648099 | 9.92698 | 80066.519 | 98.69 |
| ^3B2 | 2 | 0.4088827 | 11.12626 | 89739.376 | 99.08 |
| ^3B2 | 3 | 0.4842080 | 13.17597 | 106271.382 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5185526 | 14.11053 | 113809.131 | 95.46 |
| ^1A2 | 2 | 0.5222775 | 14.21189 | 114626.665 | 95.64 |
| ^1A2 | 3 | 0.5677969 | 15.45054 | 124617.020 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5080338 | 13.82430 | 111500.520 | 98.86 |
| ^3A2 | 2 | 0.5232202 | 14.23755 | 114833.564 | 98.65 |
| ^3A2 | 3 | 0.5432393 | 14.78229 | 119227.245 | 99.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7049873001
2 ^1A1 -459.6691750877
3 ^1A1 -459.6599038885
1 ^3A1 -459.7350054854
2 ^3A1 -459.7154957405
3 ^3A1 -459.7120239527
1 ^1B1 -459.8496965847
2 ^1B1 -459.7795769126
3 ^1B1 -459.7297569420
1 ^3B1 -459.8587333465
2 ^3B1 -459.8146605666
3 ^3B1 -459.7393352036
1 ^1B2 -459.8496965847
2 ^1B2 -459.7795769126
3 ^1B2 -459.7297569420
1 ^3B2 -459.8587333465
2 ^3B2 -459.8146605666
3 ^3B2 -459.7393352036
1 ^1A2 -459.7049906905
2 ^1A2 -459.7012657317
3 ^1A2 -459.6557463263
1 ^3A2 -459.7155094968
2 ^3A2 -459.7003230307
3 ^3A2 -459.6803039492
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 45342.263 11850.815
Date and time (Linux) : Wed Jan 22 22:32:01 2020
Host name : nazare074.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 hours 35 minutes 46 seconds
Total wall time used in DALTON: 3 hours 17 minutes 32 seconds
Date and time (Linux) : Wed Jan 22 22:32:01 2020
Host name : nazare074.cluster
Reference in New Issue Copy Permalink