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BSE-PES/Data/diatomics/BF/TZ/bf_bf-27.out
Pierre-Francois Loos 1f055f22a6 data
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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 Oct 9 15:44:16 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ
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-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.700
*******************************************************************
*********** 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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
----------------------------
9 : 0.00000000 0.00000000 0.99058294 Isotope 1
5 : 0.00000000 0.00000000 -1.70941706 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7094170638
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9905829362
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.228987 0.000000 1.000000 0.000000
IC 14.228987 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35517.57 MHz ( 1.184739 cm-1)
@ Nuclear repulsion energy : 16.666666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
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 0.36816111 0.93577213 3.12139985
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.69 seconds
Total CPU time used in HERMIT: 0.73 seconds
Total wall time used in HERMIT: 0.20 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: 6 2 2 0
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
-26.383992 -7.699447 -1.693588 -0.800667 -0.409118
-0.198288
Huckel EWMO eigenvalues for symmetry : 2
-0.757554 -0.282346
Huckel EWMO eigenvalues for symmetry : 3
-0.757554 -0.282346
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:44:16 2019
Host name : nazare087.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 14
@ 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 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 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 14 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 0.23 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -123.997718624 1.57D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.993718
@ MULPOP B 0.55; F -0.55;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.119021845 4.64D-01 -1.21D-01 5 1 1 0
Virial theorem: -V/T = 2.007501
@ MULPOP B 0.24; F -0.24;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.130370322 1.98D-01 -1.13D-02 5 1 1 0
Virial theorem: -V/T = 2.000515
@ MULPOP B 0.29; F -0.29;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.132783609 5.40D-02 -2.41D-03 5 1 1 0
Virial theorem: -V/T = 2.003093
@ MULPOP B 0.26; F -0.26;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.133170932 1.78D-02 -3.87D-04 5 1 1 0
Virial theorem: -V/T = 2.002758
@ MULPOP B 0.27; F -0.27;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.133230226 3.52D-03 -5.93D-05 5 1 1 0
Virial theorem: -V/T = 2.002756
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 7 -124.133232002 3.97D-04 -1.78D-06 5 1 1 0
Virial theorem: -V/T = 2.002776
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 8 -124.133232032 6.34D-05 -2.96D-08 5 1 1 0
Virial theorem: -V/T = 2.002773
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 9 -124.133232033 6.44D-06 -4.81D-10 5 1 1 0
Virial theorem: -V/T = 2.002774
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 10 -124.133232033 1.09D-06 -3.72D-12 5 1 1 0
Virial theorem: -V/T = 2.002774
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 11 -124.133232033 2.99D-07 -2.84D-14 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.133232032515 2.99D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.33616506 -7.74740846 -1.61842364 -0.78328004 -0.42606009
0.16932893 0.20713476 0.45870483 0.53482263 0.68513480
0.77930782 1.01941970 1.13594641 1.73709261 1.79162677
1.98566226 2.01408124 2.47202035 2.57788253 2.72427875
3.14005368 3.64783054 4.38340717 5.25493965 6.17001152
2 B1 -0.68487323 0.06743405 0.29842204 0.63649857 1.00385011
1.16441573 1.85188331 1.89512106 2.13295164 2.43148840
3.12587184 4.13700647 7.36062018 7.53602547 9.08745870
9.29910179
3 B2 -0.68487323 0.06743405 0.29842204 0.63649857 1.00385011
1.16441573 1.85188331 1.89512106 2.13295164 2.43148840
3.12587184 4.13700647 7.36062018 7.53602547 9.08745870
9.29910179
4 A2 0.53482263 1.79162677 2.01408124 2.47202035 7.40926958
8.88954701
E(LUMO) : 0.06743405 au (symmetry 2)
- E(HOMO) : -0.42606009 au (symmetry 1)
------------------------------------------
gap : 0.49349414 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.395 0.087
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.133232032515
@ Nuclear repulsion: 16.666666666667
@ Electronic energy: -140.799898699182
@ Final gradient norm: 0.000000299045
Date and time (Linux) : Wed Oct 9 15:44:16 2019
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0004 0.9981 -0.0155 0.0180 -0.0057 0.0005 0.0074
2 B :s 0.0013 -0.0069 0.1259 -0.4272 -0.8278 -0.0025 -0.3870
3 B :s 0.0000 0.0029 -0.0033 -0.0110 0.0029 0.5139 -0.9746
4 B :s -0.0005 -0.0020 -0.0314 0.1561 -0.1218 -2.5205 4.0415
5 B :pz -0.0007 0.0112 0.1557 -0.3315 0.5128 -0.5056 -0.0725
6 B :pz 0.0026 -0.0088 -0.0480 0.0949 -0.0413 0.5914 0.5848
7 B :pz 0.0005 -0.0035 -0.0496 0.1342 -0.0967 -0.9653 -0.7670
8 B :dxx 0.0000 0.0003 -0.0057 0.0073 -0.0064 0.0647 -0.1398
9 B :dyy 0.0000 0.0003 -0.0057 0.0073 -0.0064 0.0647 -0.1398
10 B :dzz 0.0001 0.0012 0.0129 -0.0237 0.0144 0.0758 -0.1113
11 B :dxx 0.0000 0.0014 -0.0069 0.0009 -0.0010 0.3828 -0.7362
12 B :dyy 0.0000 0.0014 -0.0069 0.0009 -0.0010 0.3828 -0.7362
13 B :dzz 0.0007 0.0010 0.0044 -0.0112 0.0191 0.3823 -0.7489
14 B :fxxz -0.0002 0.0000 -0.0010 0.0002 -0.0014 -0.0454 -0.0433
15 B :fyyz -0.0002 0.0000 -0.0010 0.0002 -0.0014 -0.0454 -0.0433
16 B :fzzz -0.0001 0.0002 0.0046 -0.0072 0.0010 -0.0460 -0.0339
17 F :s 0.9948 0.0005 -0.0063 0.0020 0.0023 0.0145 0.0016
18 F :s -0.0180 0.0028 0.9344 0.2078 0.0823 0.2726 0.0605
19 F :s 0.0066 -0.0008 0.0038 -0.0020 -0.0008 -0.0982 -0.0258
20 F :s -0.0021 0.0013 -0.0374 0.1116 0.0217 0.8307 0.2449
21 F :pz -0.0018 -0.0019 -0.0658 0.8249 -0.2801 -0.0523 -0.1499
22 F :pz 0.0006 0.0021 -0.0112 -0.0041 0.0016 -0.0671 0.0767
23 F :pz 0.0017 -0.0002 0.0168 -0.0332 -0.0166 0.0086 -0.0563
24 F :dxx 0.0014 -0.0002 0.0007 0.0012 -0.0004 -0.0101 -0.0029
25 F :dyy 0.0014 -0.0002 0.0007 0.0012 -0.0004 -0.0101 -0.0029
26 F :dzz 0.0014 -0.0000 0.0021 -0.0033 0.0005 -0.0101 -0.0014
27 F :dxx 0.0028 -0.0003 0.0028 0.0002 -0.0017 -0.0781 -0.0151
28 F :dyy 0.0028 -0.0003 0.0028 0.0002 -0.0017 -0.0781 -0.0151
29 F :dzz 0.0027 -0.0007 0.0084 -0.0147 0.0017 -0.0653 -0.0311
Orbital 8 9 10 11 12 13 14
1 B :s 0.0402 -0.0000 -0.2817 0.4139 0.0858 0.0129 0.0707
2 B :s -0.0933 -0.0000 -1.4440 2.5417 0.1081 0.0779 0.4302
3 B :s -0.2791 0.0000 -0.3379 -1.5780 0.3771 0.2225 1.5347
4 B :s 1.1536 -0.0000 1.2631 3.3420 -1.3797 0.1759 -1.8660
5 B :pz -0.4739 -0.0000 -0.6037 0.1218 0.5061 3.4174 -3.6664
6 B :pz -1.0102 0.0000 -1.5322 -1.2939 -1.1183 -4.5568 8.2845
7 B :pz 1.1783 0.0000 0.3582 -0.1233 -0.5332 -0.0943 1.1768
8 B :dxx -0.0433 -0.0246 -0.0570 -0.2154 0.0078 0.0087 0.1857
9 B :dyy -0.0433 0.0246 -0.0570 -0.2154 0.0078 0.0087 0.1857
10 B :dzz -0.0131 -0.0000 -0.0560 -0.2371 0.1418 0.0502 0.2616
11 B :dxx -0.3845 0.5117 0.1132 -1.2777 0.4919 0.0585 0.5507
12 B :dyy -0.3845 -0.5117 0.1132 -1.2777 0.4919 0.0585 0.5507
13 B :dzz 0.2672 0.0000 -1.1201 -1.8810 -0.2991 0.2397 2.0273
14 B :fxxz 0.0531 0.0088 0.0450 0.0581 0.0965 0.3336 -0.2141
15 B :fyyz 0.0531 -0.0088 0.0450 0.0581 0.0965 0.3336 -0.2141
16 B :fzzz 0.1125 -0.0000 -0.0189 0.0088 0.1208 0.3478 -0.3376
17 F :s 0.0167 0.0000 -0.0684 -0.0451 0.0267 0.0151 0.3099
18 F :s 0.1761 0.0000 0.1187 -0.0814 0.0609 0.2824 1.3293
19 F :s 0.1036 0.0000 0.1026 -0.0591 -0.1597 0.6758 0.9433
20 F :s -1.1249 -0.0000 1.8035 1.8724 1.2768 -3.5951 -9.7567
21 F :pz -0.4796 -0.0000 -0.1483 0.0757 -0.2913 0.2411 -0.0288
22 F :pz 0.0846 0.0000 0.2122 -0.0311 -1.1133 -0.1231 -0.4597
23 F :pz 0.1022 0.0000 -1.5280 -0.7218 1.4544 0.3352 3.0716
24 F :dxx 0.0087 0.0019 0.0216 -0.0010 -0.0206 0.0581 0.0486
25 F :dyy 0.0087 -0.0019 0.0216 -0.0010 -0.0206 0.0581 0.0486
26 F :dzz 0.0074 0.0000 0.0065 -0.0021 -0.0104 0.0638 0.0645
27 F :dxx 0.0915 0.0086 0.0453 -0.0741 -0.1106 0.4747 0.7542
28 F :dyy 0.0915 -0.0086 0.0453 -0.0741 -0.1106 0.4747 0.7542
29 F :dzz 0.0441 0.0000 0.0820 -0.0096 -0.1188 0.5553 0.7932
30 F :fxxz -0.0041 -0.0003 -0.0138 0.0070 0.0727 0.0151 0.0107
31 F :fyyz -0.0041 0.0003 -0.0138 0.0070 0.0727 0.0151 0.0107
32 F :fzzz -0.0042 -0.0000 -0.0163 0.0013 0.0754 0.0110 0.0196
Orbital 15
8 B :dxx -0.0708
9 B :dyy 0.0708
11 B :dxx 0.0752
12 B :dyy -0.0752
14 B :fxxz -0.4190
15 B :fyyz 0.4190
27 F :dxx -0.1916
28 F :dyy 0.1916
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1784 -0.7601 -0.2563 -0.1408 -0.1148 -4.6532 0.1797
2 B :px 0.0373 0.2978 -1.8080 0.0464 -0.0448 7.0860 0.0186
3 B :px 0.0299 -0.5184 1.3868 -0.0819 -0.3873 0.6575 -0.0449
4 B :dxz -0.0237 0.0007 -0.0164 0.0542 -0.0621 -0.0230 -0.7649
5 B :dxz -0.0271 0.0068 0.0348 -1.2152 -0.6430 0.1768 0.5431
6 B :fxxx -0.0001 -0.0230 0.1159 -0.0067 0.0001 -0.4868 0.0700
7 B :fxyy -0.0001 -0.0230 0.1159 -0.0067 0.0001 -0.4868 0.0700
8 B :fxzz -0.0120 -0.0201 0.1213 -0.0233 -0.0852 -0.5089 -0.2979
9 F :px -0.9263 0.2845 0.0604 0.2769 -0.2196 -0.0187 0.3125
10 F :px -0.0065 -0.0573 0.0264 0.1403 -1.3429 0.0837 0.0245
11 F :px -0.0166 0.1228 -0.0106 0.2744 1.9652 -0.2866 -0.3724
12 F :dxz 0.0029 0.0021 0.0031 0.0107 0.0126 -0.0012 0.0113
13 F :dxz 0.0168 0.0066 0.0205 -0.0164 0.0244 -0.0091 0.3658
14 F :fxxx 0.0004 0.0044 -0.0014 -0.0105 0.0912 -0.0057 0.0016
15 F :fxyy 0.0004 0.0044 -0.0014 -0.0105 0.0912 -0.0057 0.0016
16 F :fxzz -0.0017 0.0043 -0.0040 -0.0095 0.0930 -0.0049 0.0006
Orbital 8 9 10 11
1 B :px 0.0000 0.2608 0.3302 -0.2530
2 B :px -0.0000 -0.1116 -5.5328 0.1607
3 B :px 0.0000 -0.2045 0.6086 0.2188
4 B :dxz 0.0000 0.8319 0.0134 0.4442
5 B :dxz -0.0000 -0.7347 -0.1417 0.4635
6 B :fxxx -0.2041 0.0931 0.8716 -0.0454
7 B :fxyy 0.6123 0.0931 0.8716 -0.0454
8 B :fxzz 0.0000 -0.5620 0.7331 0.6203
9 F :px 0.0000 -0.0439 -0.0364 -0.4920
10 F :px -0.0000 0.2636 -0.0059 0.7321
11 F :px 0.0000 0.4692 0.2344 -0.7655
12 F :dxz -0.0000 0.0196 -0.0039 -0.0000
13 F :dxz 0.0000 0.0255 -0.0547 1.2100
14 F :fxxx -0.0011 -0.0233 0.0001 -0.0563
15 F :fxyy 0.0032 -0.0233 0.0001 -0.0563
16 F :fxzz -0.0000 -0.0026 -0.0022 -0.0450
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1784 -0.7601 -0.2563 -0.1408 -0.1148 -4.6532 0.1797
2 B :py 0.0373 0.2978 -1.8080 0.0464 -0.0448 7.0860 0.0186
3 B :py 0.0299 -0.5184 1.3868 -0.0819 -0.3873 0.6575 -0.0449
4 B :dyz -0.0237 0.0007 -0.0164 0.0542 -0.0621 -0.0230 -0.7649
5 B :dyz -0.0271 0.0068 0.0348 -1.2152 -0.6430 0.1768 0.5431
6 B :fxxy -0.0001 -0.0230 0.1159 -0.0067 0.0001 -0.4868 0.0700
7 B :fyyy -0.0001 -0.0230 0.1159 -0.0067 0.0001 -0.4868 0.0700
8 B :fyzz -0.0120 -0.0201 0.1213 -0.0233 -0.0852 -0.5089 -0.2979
9 F :py -0.9263 0.2845 0.0604 0.2769 -0.2196 -0.0187 0.3125
10 F :py -0.0065 -0.0573 0.0264 0.1403 -1.3429 0.0837 0.0245
11 F :py -0.0166 0.1228 -0.0106 0.2744 1.9652 -0.2866 -0.3724
12 F :dyz 0.0029 0.0021 0.0031 0.0107 0.0126 -0.0012 0.0113
13 F :dyz 0.0168 0.0066 0.0205 -0.0164 0.0244 -0.0091 0.3658
14 F :fxxy 0.0004 0.0044 -0.0014 -0.0105 0.0912 -0.0057 0.0016
15 F :fyyy 0.0004 0.0044 -0.0014 -0.0105 0.0912 -0.0057 0.0016
16 F :fyzz -0.0017 0.0043 -0.0040 -0.0095 0.0930 -0.0049 0.0006
Orbital 8 9 10 11
1 B :py 0.0000 0.2608 0.3302 -0.2530
2 B :py -0.0000 -0.1116 -5.5328 0.1607
3 B :py 0.0000 -0.2045 0.6086 0.2188
4 B :dyz 0.0000 0.8319 0.0134 0.4442
5 B :dyz -0.0000 -0.7347 -0.1417 0.4635
6 B :fxxy 0.6123 0.0931 0.8716 -0.0454
7 B :fyyy -0.2041 0.0931 0.8716 -0.0454
8 B :fyzz 0.0000 -0.5620 0.7331 0.6203
9 F :py 0.0000 -0.0439 -0.0364 -0.4920
10 F :py -0.0000 0.2636 -0.0059 0.7321
11 F :py 0.0000 0.4692 0.2344 -0.7655
12 F :dyz -0.0000 0.0196 -0.0039 -0.0000
13 F :dyz 0.0000 0.0255 -0.0547 1.2100
14 F :fxxy 0.0032 -0.0233 0.0001 -0.0563
15 F :fyyy -0.0011 -0.0233 0.0001 -0.0563
16 F :fyzz 0.0000 -0.0026 -0.0022 -0.0450
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0491 -0.1417 1.1887 -0.0088 0.0348 -0.0020
2 B :dxy -1.0235 0.1504 -0.6080 -0.1308 0.0118 -0.0550
3 B :fxyz -0.0176 -0.8381 -0.1070 -0.5781 0.1148 -0.0927
4 F :dxy -0.0038 0.0029 -0.0011 -0.0063 -0.0579 -1.1632
5 F :dxy -0.0172 -0.3832 -0.0265 0.9634 -0.0000 0.6099
6 F :fxyz 0.0006 0.0086 -0.0075 0.0058 1.0045 -0.0608
Total CPU time used in SIRIUS : 0.45 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 15:44:16 2019
Host name : nazare087.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 : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -124.4892851657162538
Iter. 1: Coupled cluster CC2 energy : -124.4889268376648062
Iter. 2: Coupled cluster CC2 energy : -124.4942525547644294
Iter. 3: Coupled cluster CC2 energy : -124.4966502794776488
Iter. 4: Coupled cluster CC2 energy : -124.4966412341780995
Iter. 5: Coupled cluster CC2 energy : -124.4966420494039170
Iter. 6: Coupled cluster CC2 energy : -124.4966681659071241
Iter. 7: Coupled cluster CC2 energy : -124.4966706402619963
Iter. 8: Coupled cluster CC2 energy : -124.4966692474463343
Iter. 9: Coupled cluster CC2 energy : -124.4966692094933052
Iter. 10: Coupled cluster CC2 energy : -124.4966692434470161
Iter. 11: Coupled cluster CC2 energy : -124.4966692302255638
Iter. 12: Coupled cluster CC2 energy : -124.4966692329230114
CC2 energy converged to within 0.10D-07 is -124.496669232923
Final 2-norm of the CC vector function: 1.52686307D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1332320325
Total MP2 energy: -124.4892851657
Total CC2 energy: -124.4966692329
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3533042562 9.6138978584
2 0.3558109184 9.6821076067
3 0.3944680320 10.7340211773
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.143364976726943
@@ 1 2 -124.140858314521807
@@ 1 3 -124.102201200923616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9547 %
Double Excitation Contribution : 5.0453 %
||T1||/||T2|| : 4.3383
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 | 109 | | 0.746100 |
| 2 2 | 1 1 | 136 | | 0.390216 |
| 3 3 | 1 1 | 151 | | 0.390216 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.052319 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.087598 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.052318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.194889
Printed all double excitations greater than 0.044923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3675 %
Double Excitation Contribution : 6.6325 %
||T1||/||T2|| : 3.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.653411 |
| 3 3 | 1 1 | 151 | | -0.653432 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.086362 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.052440 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.086364 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.052442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.193254
Printed all double excitations greater than 0.051507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9539 %
Double Excitation Contribution : 7.0461 %
||T1||/||T2|| : 3.6321
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 | 109 | | -0.413007 |
| 1 1 | 2 5 | 110 | | -0.392840 |
| 2 2 | 1 1 | 136 | | 0.518991 |
| 3 3 | 1 1 | 151 | | 0.518993 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.072692 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.121723 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.072693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.192825
Printed all double excitations greater than 0.053089
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3084165073 8.3924400768
2 0.3380396457 9.1985266770
3 0.3482993499 9.4777074311
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.188252725623599
@@ 1 2 -124.158629587233861
@@ 1 3 -124.148369882991304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3600 %
Double Excitation Contribution (+/-): 0.1900 % / 0.4501 %
||T1||/||T2|| : 12.4596
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 | 109 | | 0.900723 |
| 1 1 | 3 5 | 111 | | 0.384602 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022048 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.020268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7314 %
Double Excitation Contribution (+/-): 1.1350 % / 1.1336 %
||T1||/||T2|| : 6.5636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.658061 |
| 3 3 | 1 1 | 151 | | 0.657973 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.063856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.197718
Printed all double excitations greater than 0.030123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5169 %
Double Excitation Contribution (+/-): 0.7010 % / 1.7821 %
||T1||/||T2|| : 6.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.666132 |
| 3 3 | 1 1 | 151 | | -0.666072 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.072680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.197501
Printed all double excitations greater than 0.031516
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2272937954 6.1849787947
2 0.4483489388 12.2001952328
3 0.4739280816 12.8962391159
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.269375437538500
@@ 2 2 -124.048320294161442
@@ 2 3 -124.022741151338124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8848 %
Double Excitation Contribution : 3.1152 %
||T1||/||T2|| : 5.5768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.939068 |
| 2 1 | 2 5 | 62 | | 0.238379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.040377 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.048105 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.057105 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.036542 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.045202 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.045202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1400 %
Double Excitation Contribution : 3.8600 %
||T1||/||T2|| : 4.9907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.244745 |
| 2 1 | 1 5 | 61 | | -0.277290 |
| 2 1 | 2 5 | 62 | | 0.893955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.050967 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.107172 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.042232 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.045073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196102
Printed all double excitations greater than 0.039294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3493 %
Double Excitation Contribution : 6.6507 %
||T1||/||T2|| : 3.7465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.286522 |
| 2 1 | 1 4 | 46 | | 0.842580 |
| 2 1 | 2 4 | 47 | | 0.218004 |
| 2 1 | 2 5 | 62 | | 0.277608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.070786 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.087619 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.081296 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.056326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193235
Printed all double excitations greater than 0.051578
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1168788318 3.1804347995
2 0.4295645360 11.6890456329
3 0.4475826413 12.1793432181
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.379790401073208
@@ 2 2 -124.067104696890809
@@ 2 3 -124.049086591622569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6682 %
Double Excitation Contribution (+/-): 0.0769 % / 0.2549 %
||T1||/||T2|| : 17.3305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.924767 |
| 2 1 | 2 5 | 62 | | 0.366408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.011561 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.012137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199668
Printed all double excitations greater than 0.011521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7802 %
Double Excitation Contribution (+/-): 0.3690 % / 0.8508 %
||T1||/||T2|| : 8.9989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.561815 |
| 2 1 | 1 5 | 61 | | -0.300372 |
| 2 1 | 2 5 | 62 | | 0.731777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.023417 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.030115 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.028167 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.031065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2343 %
Double Excitation Contribution (+/-): 0.4716 % / 1.2940 %
||T1||/||T2|| : 7.4590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.718511 |
| 2 1 | 2 4 | 47 | | 0.251346 |
| 2 1 | 1 5 | 61 | | 0.211970 |
| 2 1 | 2 5 | 62 | | -0.574411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.031371 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.029137 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.031157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026576
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2272937954 6.1849787947
2 0.4483489388 12.2001952328
3 0.4739280816 12.8962391159
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.269375437538486
@@ 3 2 -124.048320294161442
@@ 3 3 -124.022741151338124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8848 %
Double Excitation Contribution : 3.1152 %
||T1||/||T2|| : 5.5768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.939068 |
| 3 1 | 2 5 | 62 | | 0.238379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.040377 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.048105 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.057105 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.036542 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.045202 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.045202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1400 %
Double Excitation Contribution : 3.8600 %
||T1||/||T2|| : 4.9907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.244745 |
| 3 1 | 1 5 | 61 | | -0.277290 |
| 3 1 | 2 5 | 62 | | 0.893955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.050967 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.107172 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.042232 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.045073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196102
Printed all double excitations greater than 0.039294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3493 %
Double Excitation Contribution : 6.6507 %
||T1||/||T2|| : 3.7465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.286522 |
| 3 1 | 1 4 | 46 | | 0.842580 |
| 3 1 | 2 4 | 47 | | 0.218004 |
| 3 1 | 2 5 | 62 | | 0.277608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.070786 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.081296 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.087619 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.056326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193235
Printed all double excitations greater than 0.051578
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1168788318 3.1804347995
2 0.4295645360 11.6890456329
3 0.4475826413 12.1793432181
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.379790401073194
@@ 3 2 -124.067104696890809
@@ 3 3 -124.049086591622569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6682 %
Double Excitation Contribution (+/-): 0.0769 % / 0.2549 %
||T1||/||T2|| : 17.3305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.924767 |
| 3 1 | 2 5 | 62 | | 0.366408 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.011561 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.012137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199668
Printed all double excitations greater than 0.011521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7802 %
Double Excitation Contribution (+/-): 0.3690 % / 0.8508 %
||T1||/||T2|| : 8.9989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.561815 |
| 3 1 | 1 5 | 61 | | -0.300372 |
| 3 1 | 2 5 | 62 | | 0.731777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.023417 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.031065 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.030115 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.028167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2343 %
Double Excitation Contribution (+/-): 0.4716 % / 1.2940 %
||T1||/||T2|| : 7.4590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.718511 |
| 3 1 | 2 4 | 47 | | 0.251346 |
| 3 1 | 1 5 | 61 | | 0.211970 |
| 3 1 | 2 5 | 62 | | -0.574411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.031157 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.031371 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.029137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026576
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3558108071 9.6821045774
2 0.3564970726 9.7007788109
3 0.6224612928 16.9380333931
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.140858425845281
@@ 4 2 -124.140172160372614
@@ 4 3 -123.874207940164496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9008 %
Double Excitation Contribution : 8.0992 %
||T1||/||T2|| : 3.3685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.648269 |
| 3 2 | 1 1 | 31 | | 0.648269 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.082030 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.082030 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.089333 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.089333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.191730
Printed all double excitations greater than 0.056918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5162 %
Double Excitation Contribution : 7.4838 %
||T1||/||T2|| : 3.5160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.650359 |
| 3 2 | 1 1 | 31 | | 0.650359 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.078810 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.078810 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.078810 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.078810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.192371
Printed all double excitations greater than 0.054713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7157 %
Double Excitation Contribution : 8.2843 %
||T1||/||T2|| : 3.3273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.192315 |
| 2 3 | 2 1 | 47 | | -0.642527 |
| 3 2 | 1 1 | 31 | | 0.192315 |
| 3 2 | 2 1 | 32 | | -0.642527 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.087064 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.087064 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.079243 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.079243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.191537
Printed all double excitations greater than 0.057565
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3482987572 9.4776913020
2 0.3558720391 9.6837707842
3 0.6233972075 16.9635009297
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.148370475725130
@@ 4 2 -124.140797193870270
@@ 4 3 -123.873272025387308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5169 %
Double Excitation Contribution (+/-): 0.7010 % / 1.7821 %
||T1||/||T2|| : 6.2667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.666103 |
| 3 2 | 1 1 | 31 | | 0.666103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.034467 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.034467 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038216 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.197501
Printed all double excitations greater than 0.031516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2774 %
Double Excitation Contribution (+/-): 0.7288 % / 1.9938 %
||T1||/||T2|| : 5.9775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.667158 |
| 3 2 | 1 1 | 31 | | 0.667158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036631 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.036631 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.044158 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.044158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.197259
Printed all double excitations greater than 0.033000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9446 %
Double Excitation Contribution (+/-): 0.9405 % / 2.1149 %
||T1||/||T2|| : 5.6328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.664518 |
| 3 2 | 2 1 | 32 | | -0.664518 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | -0.035243 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.044506 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.044506 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.040458 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | 0.035243 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.040458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.196921
Printed all double excitations greater than 0.034959
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.4966692329230114
Iter. 1: Coupled cluster CCSD energy : -124.4900853746952407
Iter. 2: Coupled cluster CCSD energy : -124.4986323167906619
Iter. 3: Coupled cluster CCSD energy : -124.5019576309115052
Iter. 4: Coupled cluster CCSD energy : -124.5013706178348940
Iter. 5: Coupled cluster CCSD energy : -124.5014359877372669
Iter. 6: Coupled cluster CCSD energy : -124.5013840764721351
Iter. 7: Coupled cluster CCSD energy : -124.5013759546301486
Iter. 8: Coupled cluster CCSD energy : -124.5013740173726688
Iter. 9: Coupled cluster CCSD energy : -124.5013740652014320
Iter. 10: Coupled cluster CCSD energy : -124.5013734427053009
Iter. 11: Coupled cluster CCSD energy : -124.5013734489390487
CCSD energy converged to within 0.10D-07 is -124.501373448939
Final 2-norm of the CC vector function: 4.40118766D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1332320325
Total RSTAR energy: -124.4966692329
Total CCSD energy: -124.5013734489
+--------------------------------------------+
! 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: 27462
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 0.3634788782 9.8907634060
2 0.3656901165 9.9509342617
3 0.4093711454 11.1395555217
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.137894570772175
@@ 1 2 -124.135683332443676
@@ 1 3 -124.092002303548540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8479 %
Double Excitation Contribution : 5.1521 %
||T1||/||T2|| : 4.2906
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 | 109 | | 0.856208 |
| 1 1 | 2 5 | 110 | | 0.260393 |
| 2 2 | 1 1 | 136 | | 0.230752 |
| 3 3 | 1 1 | 151 | | 0.230753 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.068006 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.046162 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.073241 |
| 1 1 1 1 | 6 1 5 5 | 114 109 | 6550 | -0.045490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.194780
Printed all double excitations greater than 0.045397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6559 %
Double Excitation Contribution : 12.3441 %
||T1||/||T2|| : 2.6648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.629237 |
| 3 3 | 1 1 | 151 | | -0.629237 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.135778 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.104501 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.135778 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.104501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.187249
Printed all double excitations greater than 0.070268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2756 %
Double Excitation Contribution : 13.7244 %
||T1||/||T2|| : 2.5072
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 | 110 | | -0.758552 |
| 2 2 | 1 1 | 136 | | 0.339512 |
| 3 3 | 1 1 | 151 | | 0.339512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.076006 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.125801 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.166105 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.125801 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.166105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.185769
Printed all double excitations greater than 0.074093
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.3154793708 8.5846303690
2 0.3488392311 9.4923983441
3 0.3618561999 9.8466080830
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.185894078144429
@@ 1 2 -124.152534217869672
@@ 1 3 -124.139517249083326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0266 %
Double Excitation Contribution (+/-): 0.1933 % / 0.7801 %
||T1||/||T2|| : 10.0862
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 | 109 | | 0.903959 |
| 1 1 | 3 5 | 111 | | 0.385180 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.027961 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.032159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8704 %
Double Excitation Contribution (+/-): 0.8461 % / 1.2836 %
||T1||/||T2|| : 6.7791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.659256 |
| 3 3 | 1 1 | 151 | | 0.659256 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.041594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7465 %
Double Excitation Contribution (+/-): 0.5934 % / 1.6601 %
||T1||/||T2|| : 6.5860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.665011 |
| 3 3 | 1 1 | 151 | | -0.665011 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.050253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030023
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2284476439 6.2163766112
2 0.4463878840 12.1468322186
3 0.4828542901 13.1391336048
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.272925804996717
@@ 2 2 -124.054985564924294
@@ 2 3 -124.018519158858879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5821 %
Double Excitation Contribution : 5.4179 %
||T1||/||T2|| : 4.1782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.927070 |
| 2 1 | 2 5 | 62 | | 0.243656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086883 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.102409 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.050008 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063913 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194507
Printed all double excitations greater than 0.046553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9873 %
Double Excitation Contribution : 10.0127 %
||T1||/||T2|| : 2.9979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.200830 |
| 2 1 | 1 5 | 61 | | -0.262766 |
| 2 1 | 2 5 | 62 | | 0.876719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.064702 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.230309 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.072886 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.083062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.189723
Printed all double excitations greater than 0.063286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9775 %
Double Excitation Contribution : 10.0225 %
||T1||/||T2|| : 2.9963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.320569 |
| 2 1 | 1 4 | 46 | | 0.826480 |
| 2 1 | 2 4 | 47 | | 0.226027 |
| 2 1 | 2 5 | 62 | | 0.204463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099858 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.068985 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.063402 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.065039 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.109248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.189713
Printed all double excitations greater than 0.063317
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1238957655 3.3713752778
2 0.4374095434 11.9025191416
3 0.4545245882 12.3682432024
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.377477683408642
@@ 2 2 -124.063963905575974
@@ 2 3 -124.046848860736887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4759 %
Double Excitation Contribution (+/-): 0.0752 % / 0.4489 %
||T1||/||T2|| : 13.7774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.923786 |
| 2 1 | 2 5 | 62 | | 0.366350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022970 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.014516 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6503 %
Double Excitation Contribution (+/-): 0.2700 % / 1.0797 %
||T1||/||T2|| : 8.5494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.461445 |
| 2 1 | 1 5 | 61 | | -0.325312 |
| 2 1 | 2 5 | 62 | | 0.792694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.038375 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032740 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.035081 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.025001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6342 %
Double Excitation Contribution (+/-): 0.4077 % / 1.9581 %
||T1||/||T2|| : 6.4240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.791610 |
| 2 1 | 2 4 | 47 | | 0.273779 |
| 2 1 | 2 5 | 62 | | -0.463558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.031048 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.030996 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.035927 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.036186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.030763
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2284476439 6.2163766112
2 0.4463878840 12.1468322186
3 0.4828542901 13.1391336048
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.272925804996717
@@ 3 2 -124.054985564924309
@@ 3 3 -124.018519158858879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5821 %
Double Excitation Contribution : 5.4179 %
||T1||/||T2|| : 4.1782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.927070 |
| 3 1 | 2 5 | 62 | | 0.243656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086883 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.102409 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.050008 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063913 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194507
Printed all double excitations greater than 0.046553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9873 %
Double Excitation Contribution : 10.0127 %
||T1||/||T2|| : 2.9979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.200830 |
| 3 1 | 1 5 | 61 | | -0.262766 |
| 3 1 | 2 5 | 62 | | 0.876719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.064702 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.230309 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.072886 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.083062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.189723
Printed all double excitations greater than 0.063286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9775 %
Double Excitation Contribution : 10.0225 %
||T1||/||T2|| : 2.9963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.320569 |
| 3 1 | 1 4 | 46 | | 0.826480 |
| 3 1 | 2 4 | 47 | | 0.226027 |
| 3 1 | 2 5 | 62 | | 0.204463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099858 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.068985 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.109248 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.063402 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.065039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.189713
Printed all double excitations greater than 0.063317
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1238957655 3.3713752778
2 0.4374095434 11.9025191416
3 0.4545245882 12.3682432024
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.377477683408657
@@ 3 2 -124.063963905575974
@@ 3 3 -124.046848860736901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4759 %
Double Excitation Contribution (+/-): 0.0752 % / 0.4489 %
||T1||/||T2|| : 13.7774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.923786 |
| 3 1 | 2 5 | 62 | | 0.366350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022970 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.014516 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6503 %
Double Excitation Contribution (+/-): 0.2700 % / 1.0797 %
||T1||/||T2|| : 8.5494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.461445 |
| 3 1 | 1 5 | 61 | | -0.325312 |
| 3 1 | 2 5 | 62 | | 0.792694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.038375 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032740 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.035081 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.025001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6342 %
Double Excitation Contribution (+/-): 0.4077 % / 1.9581 %
||T1||/||T2|| : 6.4240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.791610 |
| 3 1 | 2 4 | 47 | | 0.273779 |
| 3 1 | 2 5 | 62 | | -0.463558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.031048 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.030996 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.035927 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.036186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.030763
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.3656905384 9.9509457434
2 0.3725384607 10.1372871860
3 0.4325595251 11.7705434310
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.135682910501870
@@ 4 2 -124.128834988279664
@@ 4 3 -124.068813923843805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8575 %
Double Excitation Contribution : 16.1425 %
||T1||/||T2|| : 2.2792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.615461 |
| 3 2 | 1 1 | 31 | | 0.615461 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.265663 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.102218 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.102218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.183148
Printed all double excitations greater than 0.080355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2334 %
Double Excitation Contribution : 6.7666 %
||T1||/||T2|| : 3.7119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.651606 |
| 3 2 | 1 1 | 31 | | 0.651606 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.056933 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.056933 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.056933 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.056933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.193115
Printed all double excitations greater than 0.052025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4571 %
Double Excitation Contribution : 82.5429 %
||T1||/||T2|| : 0.4599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.204735 |
| 3 2 | 1 1 | 31 | | 0.204735 |
| 4 1 | 1 5 | 25 | | 0.283179 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.787976 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.293662 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.293662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.083563
Printed all double excitations greater than 0.181706
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.3618558617 9.8465988818
2 0.3629485443 9.8763322861
3 0.4184414054 11.3863698506
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.139517587222628
@@ 4 2 -124.138424904687525
@@ 4 3 -124.082932043580257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7465 %
Double Excitation Contribution (+/-): 0.5934 % / 1.6601 %
||T1||/||T2|| : 6.5859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.665007 |
| 3 2 | 1 1 | 31 | | 0.665007 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.007250 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | -0.007223 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.011727 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.014671 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.006665 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.006836 |
| 1 2 3 1 | 7 1 1 3 | 88 31 | (-) 3328 | 0.006614 |
| 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.006948 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.015424 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006992 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.015424 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006992 |
| 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.006948 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.007250 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | 0.007223 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.006665 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.011727 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.014671 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.006836 |
| 3 1 1 2 | 1 19 3 1 | 31 94 | (-) 10075 | 0.006614 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | -0.007559 |
| 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | -0.008057 |
| 4 1 1 1 | 3 3 5 4 | 27 84 | (-) 16671 | -0.006814 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.010082 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.024972 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.024600 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.026808 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.023081 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.010301 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.008390 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.013099 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.007766 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.010608 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022494 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.007466 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010194 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.013984 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011824 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.014764 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.010145 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.011345 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.011528 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.008946 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006531 |
| 4 1 1 1 | 3 7 2 4 | 9 88 | (-) 16893 | -0.008367 |
| 4 1 1 1 | 2 18 2 5 | 8 126 | (+) 19172 | -0.006060 |
| 4 1 1 1 | 2 18 2 5 | 8 126 | (-) 19172 | 0.008665 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.014288 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.019897 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.010579 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.013534 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | -0.006620 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022494 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.007466 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.013984 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.014764 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027758 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.008178 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.017192 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.020168 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.006523 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.010145 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.011345 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.011528 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.008946 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006531 |
| 4 1 1 1 | 6 21 4 5 | 24 129 | (-) 19368 | -0.008367 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.008307 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011824 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.007559 |
| 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | 0.008290 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.008307 |
| 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | -0.008057 |
| 3 1 2 1 | 12 17 1 5 | 42 125 | (-) 19146 | -0.006814 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.010082 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.024972 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.024600 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.026808 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.023081 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.010301 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | 0.008390 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.013099 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.007766 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.010608 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010194 |
| 2 1 3 1 | 8 3 1 4 | 53 84 | (+) 16697 | -0.006060 |
| 2 1 3 1 | 8 3 1 4 | 53 84 | (-) 16697 | 0.008665 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.014288 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.019897 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.010579 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.013534 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | -0.006620 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027758 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.008178 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.017192 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.020168 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.006523 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.007500 |
| 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | 0.008290 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.007500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.006005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3616 %
Double Excitation Contribution (+/-): 0.6672 % / 5.9712 %
||T1||/||T2|| : 3.7502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.651950 |
| 3 2 | 1 1 | 31 | | 0.651950 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.175016 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.069799 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.069799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.193248
Printed all double excitations greater than 0.051530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.8180 %
Double Excitation Contribution (+/-): 1.1829 % / 57.9991 %
||T1||/||T2|| : 0.8305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.431595 |
| 3 2 | 1 1 | 31 | | 0.431595 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.650089 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.255325 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.255325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.127778
Printed all double excitations greater than 0.153860
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.5013734489390487
Iter. 1: Coupled cluster CC3 energy : -124.5151955718067001
Iter. 2: Coupled cluster CC3 energy : -124.5145434070081905
Iter. 3: Coupled cluster CC3 energy : -124.5152662318674999
Iter. 4: Coupled cluster CC3 energy : -124.5155280974826582
Iter. 5: Coupled cluster CC3 energy : -124.5155033181844573
Iter. 6: Coupled cluster CC3 energy : -124.5154945407184499
Iter. 7: Coupled cluster CC3 energy : -124.5154976515682250
Iter. 8: Coupled cluster CC3 energy : -124.5154967268344421
Iter. 9: Coupled cluster CC3 energy : -124.5154967491763642
Iter. 10: Coupled cluster CC3 energy : -124.5154967390312351
Iter. 11: Coupled cluster CC3 energy : -124.5154967032387674
Iter. 12: Coupled cluster CC3 energy : -124.5154966936731853
CC3 energy converged to within 0.10D-07 is -124.515496693673
Final 2-norm of the CC vector function: 2.27101489D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1332320325
Total RSTAR energy: -124.5013734489
Total CC3 energy: -124.5154966937
+--------------------------------------------+
! 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: 27462
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= 0.409371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3532603126 9.6127020918
2 0.3536452244 9.6231760741
3 0.3970926768 10.8054413943
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.162236381089812
@@ 1 2 -124.161851469312708
@@ 1 3 -124.118404016914084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5673 %
Double Excitation Contribution : 7.4327 %
||T1||/||T2|| : 3.5290
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 | 109 | | 0.848691 |
| 1 1 | 2 5 | 110 | | 0.209983 |
| 2 2 | 1 1 | 136 | | 0.244893 |
| 3 3 | 1 1 | 151 | | 0.244893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.074264 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.076164 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.068004 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.068004 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.066006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.192424
Printed all double excitations greater than 0.054526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1126 %
Double Excitation Contribution : 21.8874 %
||T1||/||T2|| : 1.8891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.589337 |
| 2 2 | 2 1 | 137 | | 0.182993 |
| 3 3 | 1 1 | 151 | | -0.589337 |
| 3 3 | 2 1 | 152 | | -0.182993 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.199797 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.149449 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.199797 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.149449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.176763
Printed all double excitations greater than 0.093568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5211 %
Double Excitation Contribution : 22.4789 %
||T1||/||T2|| : 1.8570
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 | 110 | | -0.716729 |
| 2 2 | 1 1 | 136 | | 0.324735 |
| 3 3 | 1 1 | 151 | | 0.324735 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.190001 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.201835 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.190001 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.201835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.176092
Printed all double excitations greater than 0.094824
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= 0.397093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353356 9.615315
2 0.353734 9.625590
3 0.397176 10.807708
Converged root to diff. -0.000083 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.118320702588477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5846 %
Double Excitation Contribution : 7.4154 %
||T1||/||T2|| : 3.5335
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 | 109 | | 0.848715 |
| 1 1 | 2 5 | 110 | | 0.210392 |
| 2 2 | 1 1 | 136 | | 0.244858 |
| 3 3 | 1 1 | 151 | | 0.244858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.074225 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.076147 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.067862 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.067862 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.065680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192442
Printed all double excitations greater than 0.054462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1613 %
Double Excitation Contribution : 21.8387 %
||T1||/||T2|| : 1.8918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.589534 |
| 2 2 | 2 1 | 137 | | 0.183024 |
| 3 3 | 1 1 | 151 | | -0.589534 |
| 3 3 | 2 1 | 152 | | -0.183024 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.199568 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.149330 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.199568 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.149330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.176818
Printed all double excitations greater than 0.093464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5666 %
Double Excitation Contribution : 22.4334 %
||T1||/||T2|| : 1.8595
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 | 110 | | -0.716602 |
| 2 2 | 1 1 | 136 | | 0.325256 |
| 3 3 | 1 1 | 151 | | 0.325256 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.189754 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.201687 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.189754 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.201687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.176144
Printed all double excitations greater than 0.094728
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= 0.353734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353683 9.624210
2 0.354038 9.633871
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= 0.354038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353682 9.624168
2 0.354038 9.633857
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.161458947154557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6485 %
Double Excitation Contribution : 7.3515 %
||T1||/||T2|| : 3.5500
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 | 109 | | 0.848840 |
| 1 1 | 2 5 | 110 | | 0.211783 |
| 2 2 | 1 1 | 136 | | 0.244719 |
| 3 3 | 1 1 | 151 | | 0.244719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.074162 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.076175 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.067253 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.067253 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.064590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.192508
Printed all double excitations greater than 0.054227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4465 %
Double Excitation Contribution : 21.5535 %
||T1||/||T2|| : 1.9078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.590738 |
| 2 2 | 2 1 | 137 | | 0.183235 |
| 3 3 | 1 1 | 151 | | -0.590738 |
| 3 3 | 2 1 | 152 | | -0.183235 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.197741 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.148077 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.197741 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.148077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.177140
Printed all double excitations greater than 0.092852
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353684 9.624218
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.161813185140360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6485 %
Double Excitation Contribution : 7.3515 %
||T1||/||T2|| : 3.5500
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 | 109 | | 0.848840 |
| 1 1 | 2 5 | 110 | | 0.211783 |
| 2 2 | 1 1 | 136 | | 0.244719 |
| 3 3 | 1 1 | 151 | | 0.244719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.074162 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.076175 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.067253 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.067253 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.064590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.192508
Printed all double excitations greater than 0.054227
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.361856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3088994746 8.4055822852
2 0.3436810095 9.3520359947
3 0.3548333817 9.6555074786
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.206597219087996
@@ 1 2 -124.171815684192026
@@ 1 3 -124.160663312022777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6693 %
Double Excitation Contribution (+/-): 0.2788 % / 1.0519 %
||T1||/||T2|| : 8.6110
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 | 109 | | 0.908303 |
| 1 1 | 3 5 | 111 | | 0.375034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029369 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.033976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3787 %
Double Excitation Contribution (+/-): 1.6947 % / 1.9266 %
||T1||/||T2|| : 5.1589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.651843 |
| 2 2 | 2 1 | 137 | | 0.202416 |
| 3 3 | 1 1 | 151 | | 0.651843 |
| 3 3 | 2 1 | 152 | | 0.202416 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.073407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196345
Printed all double excitations greater than 0.038059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1127 %
Double Excitation Contribution (+/-): 0.9801 % / 2.9072 %
||T1||/||T2|| : 4.9724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.657169 |
| 2 2 | 2 1 | 137 | | 0.201941 |
| 3 3 | 1 1 | 151 | | -0.657169 |
| 3 3 | 2 1 | 152 | | -0.201941 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.083744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196074
Printed all double excitations greater than 0.039433
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= 0.354833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308923 8.406225
2 0.343704 9.352655
3 0.354861 9.656265
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.160635479112543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6693 %
Double Excitation Contribution (+/-): 0.2788 % / 1.0518 %
||T1||/||T2|| : 8.6111
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 | 109 | | 0.908301 |
| 1 1 | 3 5 | 111 | | 0.375033 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029369 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.033976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3842 %
Double Excitation Contribution (+/-): 1.6912 % / 1.9246 %
||T1||/||T2|| : 5.1630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.651863 |
| 2 2 | 2 1 | 137 | | 0.202429 |
| 3 3 | 1 1 | 151 | | 0.651863 |
| 3 3 | 2 1 | 152 | | 0.202429 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.073283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196351
Printed all double excitations greater than 0.038031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1187 %
Double Excitation Contribution (+/-): 0.9788 % / 2.9025 %
||T1||/||T2|| : 4.9764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.657195 |
| 2 2 | 2 1 | 137 | | 0.201941 |
| 3 3 | 1 1 | 151 | | -0.657195 |
| 3 3 | 2 1 | 152 | | -0.201941 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.083608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196080
Printed all double excitations greater than 0.039402
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= 0.343704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308986 8.407934
2 0.343721 9.353131
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.171775434454887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6713 %
Double Excitation Contribution (+/-): 0.2783 % / 1.0503 %
||T1||/||T2|| : 8.6177
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 | 109 | | 0.908293 |
| 1 1 | 3 5 | 111 | | 0.375054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029358 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.033967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3948 %
Double Excitation Contribution (+/-): 1.6837 % / 1.9215 %
||T1||/||T2|| : 5.1708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.651903 |
| 2 2 | 2 1 | 137 | | 0.202410 |
| 3 3 | 1 1 | 151 | | 0.651903 |
| 3 3 | 2 1 | 152 | | 0.202410 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.073009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196362
Printed all double excitations greater than 0.037975
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309165 8.412814
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309165 8.412799
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.206332026675526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6786 %
Double Excitation Contribution (+/-): 0.2764 % / 1.0450 %
||T1||/||T2|| : 8.6416
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 | 109 | | 0.908249 |
| 1 1 | 3 5 | 111 | | 0.375235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029336 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.033944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022990
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.482854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2259166737 6.1475054076
2 0.4378864333 11.9154959782
3 0.4678913399 12.7319710197
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.289580019968241
@@ 2 2 -124.077610260325386
@@ 2 3 -124.047605353729011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6431 %
Double Excitation Contribution : 6.3569 %
||T1||/||T2|| : 3.8381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.925273 |
| 2 1 | 2 5 | 62 | | 0.233749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095016 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108983 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052373 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065638 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193539
Printed all double excitations greater than 0.050426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6087 %
Double Excitation Contribution : 15.3913 %
||T1||/||T2|| : 2.3446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.317872 |
| 2 1 | 1 5 | 61 | | -0.239753 |
| 2 1 | 2 5 | 62 | | 0.813650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081739 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.241820 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.086991 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.081299 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.144826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.183966
Printed all double excitations greater than 0.078463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6421 %
Double Excitation Contribution : 21.3579 %
||T1||/||T2|| : 1.9189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.215950 |
| 2 1 | 1 4 | 46 | | 0.733228 |
| 2 1 | 2 4 | 47 | | 0.204768 |
| 2 1 | 2 5 | 62 | | 0.372205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101341 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.117484 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.130167 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.228900 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.116569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.177361
Printed all double excitations greater than 0.092429
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= 0.467891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225963 6.148767
2 0.437987 11.918241
3 0.468039 12.735976
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= 0.468039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225963 6.148756
2 0.437986 11.918217
3 0.468037 12.735942
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.047459429969251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6492 %
Double Excitation Contribution : 6.3508 %
||T1||/||T2|| : 3.8400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.925278 |
| 2 1 | 2 5 | 62 | | 0.233820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094972 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108965 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052355 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065630 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193545
Printed all double excitations greater than 0.050402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6833 %
Double Excitation Contribution : 15.3167 %
||T1||/||T2|| : 2.3513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.316674 |
| 2 1 | 1 5 | 61 | | -0.240172 |
| 2 1 | 2 5 | 62 | | 0.814488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081641 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.241933 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.086209 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.081369 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.143637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.184047
Printed all double excitations greater than 0.078273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7619 %
Double Excitation Contribution : 21.2381 %
||T1||/||T2|| : 1.9257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.216679 |
| 2 1 | 1 4 | 46 | | 0.734743 |
| 2 1 | 2 4 | 47 | | 0.205182 |
| 2 1 | 2 5 | 62 | | 0.370284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101750 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.116740 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.129356 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.227754 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.115842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.177496
Printed all double excitations greater than 0.092170
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= 0.437986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226053 6.151212
2 0.438183 11.923555
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= 0.438183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226052 6.151198
2 0.438181 11.923525
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.077315209556673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6622 %
Double Excitation Contribution : 6.3378 %
||T1||/||T2|| : 3.8443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.925294 |
| 2 1 | 2 5 | 62 | | 0.233971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094888 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108911 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052342 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065607 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193558
Printed all double excitations greater than 0.050350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8260 %
Double Excitation Contribution : 15.1740 %
||T1||/||T2|| : 2.3644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.314316 |
| 2 1 | 1 5 | 61 | | -0.240954 |
| 2 1 | 2 5 | 62 | | 0.816115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081605 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.242109 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.084675 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.081512 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.141355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.184202
Printed all double excitations greater than 0.077908
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226626 6.166805
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226625 6.166772
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.288871990567415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7450 %
Double Excitation Contribution : 6.2550 %
||T1||/||T2|| : 3.8713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.925410 |
| 2 1 | 2 5 | 62 | | 0.234960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094314 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108560 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052128 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065475 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.193644
Printed all double excitations greater than 0.050020
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.454525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1244991796 3.3877950093
2 0.4324512821 11.7675979904
3 0.4394894335 11.9591158317
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.390997514097407
@@ 2 2 -124.083045411534457
@@ 2 3 -124.076007260155990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3274 %
Double Excitation Contribution (+/-): 0.1012 % / 0.5713 %
||T1||/||T2|| : 12.1524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.925881 |
| 2 1 | 2 5 | 62 | | 0.359495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026315 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026250 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.016453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7405 %
Double Excitation Contribution (+/-): 0.7653 % / 2.4941 %
||T1||/||T2|| : 5.4479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.592480 |
| 2 1 | 2 4 | 47 | | 0.209776 |
| 2 1 | 1 5 | 61 | | -0.292761 |
| 2 1 | 2 5 | 62 | | 0.686573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.037822 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.043165 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.043935 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040811 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.037916 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.057009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5510 %
Double Excitation Contribution (+/-): 2.0272 % / 6.4217 %
||T1||/||T2|| : 3.2918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.649906 |
| 2 1 | 2 4 | 47 | | 0.222528 |
| 2 1 | 2 5 | 62 | | -0.626505 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.110220 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.137123 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.059588 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.127522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.191365
Printed all double excitations greater than 0.058134
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= 0.439489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124518 3.388313
2 0.432520 11.769473
3 0.439717 11.965300
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= 0.439717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124518 3.388307
2 0.432520 11.769479
3 0.439716 11.965289
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.075780418200367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3280 %
Double Excitation Contribution (+/-): 0.1011 % / 0.5709 %
||T1||/||T2|| : 12.1580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.925865 |
| 2 1 | 2 5 | 62 | | 0.359545 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026311 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026250 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.016416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8258 %
Double Excitation Contribution (+/-): 0.7423 % / 2.4319 %
||T1||/||T2|| : 5.5230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.587867 |
| 2 1 | 2 4 | 47 | | 0.208135 |
| 2 1 | 1 5 | 61 | | -0.293814 |
| 2 1 | 2 5 | 62 | | 0.691205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.037404 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.041521 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.042173 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040972 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.037624 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.055078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7175 %
Double Excitation Contribution (+/-): 1.9763 % / 6.3062 %
||T1||/||T2|| : 3.3277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.655831 |
| 2 1 | 2 4 | 47 | | 0.224720 |
| 2 1 | 2 5 | 62 | | -0.621059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.108263 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.135246 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.058826 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.125318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191538
Printed all double excitations greater than 0.057559
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= 0.432520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124525 3.388500
2 0.432549 11.770269
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.082947242158625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3281 %
Double Excitation Contribution (+/-): 0.1011 % / 0.5708 %
||T1||/||T2|| : 12.1586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.925860 |
| 2 1 | 2 5 | 62 | | 0.359561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026312 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026250 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.016421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8295 %
Double Excitation Contribution (+/-): 0.7412 % / 2.4293 %
||T1||/||T2|| : 5.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.587949 |
| 2 1 | 2 4 | 47 | | 0.208136 |
| 2 1 | 1 5 | 61 | | -0.293790 |
| 2 1 | 2 5 | 62 | | 0.691172 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.037350 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.041485 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.042139 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040964 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.037608 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.055053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035612
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124940 3.399784
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124940 3.399777
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.390557169988014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3464 %
Double Excitation Contribution (+/-): 0.0978 % / 0.5558 %
||T1||/||T2|| : 12.3283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.925562 |
| 2 1 | 2 5 | 62 | | 0.360514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026041 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016170
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.482854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2259166737 6.1475054076
2 0.4378864333 11.9154959782
3 0.4678913399 12.7319710197
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.289580019968241
@@ 3 2 -124.077610260325372
@@ 3 3 -124.047605353729011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6431 %
Double Excitation Contribution : 6.3569 %
||T1||/||T2|| : 3.8381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.925273 |
| 3 1 | 2 5 | 62 | | 0.233749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095016 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108983 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052373 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065638 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193539
Printed all double excitations greater than 0.050426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6087 %
Double Excitation Contribution : 15.3913 %
||T1||/||T2|| : 2.3446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.317872 |
| 3 1 | 1 5 | 61 | | -0.239753 |
| 3 1 | 2 5 | 62 | | 0.813650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081739 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.241820 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.144826 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.081299 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.086991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.183966
Printed all double excitations greater than 0.078463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6421 %
Double Excitation Contribution : 21.3579 %
||T1||/||T2|| : 1.9189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.215950 |
| 3 1 | 1 4 | 46 | | 0.733228 |
| 3 1 | 2 4 | 47 | | 0.204768 |
| 3 1 | 2 5 | 62 | | 0.372205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101341 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.117484 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.228900 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.130167 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.116569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.177361
Printed all double excitations greater than 0.092429
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= 0.467891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225963 6.148767
2 0.437987 11.918241
3 0.468039 12.735976
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= 0.468039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225963 6.148756
2 0.437986 11.918217
3 0.468037 12.735942
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.047459429969265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6492 %
Double Excitation Contribution : 6.3508 %
||T1||/||T2|| : 3.8400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.925278 |
| 3 1 | 2 5 | 62 | | 0.233820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094972 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108965 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052355 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065630 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193545
Printed all double excitations greater than 0.050402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6833 %
Double Excitation Contribution : 15.3167 %
||T1||/||T2|| : 2.3513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.316674 |
| 3 1 | 1 5 | 61 | | -0.240172 |
| 3 1 | 2 5 | 62 | | 0.814488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081641 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.241933 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.143637 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.081369 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.086209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.184047
Printed all double excitations greater than 0.078273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7619 %
Double Excitation Contribution : 21.2381 %
||T1||/||T2|| : 1.9257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.216679 |
| 3 1 | 1 4 | 46 | | 0.734743 |
| 3 1 | 2 4 | 47 | | 0.205182 |
| 3 1 | 2 5 | 62 | | 0.370284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101750 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.116740 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.227754 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.129356 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.115842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.177496
Printed all double excitations greater than 0.092170
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= 0.437986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226053 6.151212
2 0.438183 11.923555
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= 0.438183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226052 6.151198
2 0.438181 11.923525
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.077315209556659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6622 %
Double Excitation Contribution : 6.3378 %
||T1||/||T2|| : 3.8443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.925294 |
| 3 1 | 2 5 | 62 | | 0.233971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094888 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108911 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052342 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065607 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193558
Printed all double excitations greater than 0.050350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8260 %
Double Excitation Contribution : 15.1740 %
||T1||/||T2|| : 2.3644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.314316 |
| 3 1 | 1 5 | 61 | | -0.240954 |
| 3 1 | 2 5 | 62 | | 0.816115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081605 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.242109 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.141355 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.081512 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.084675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.184202
Printed all double excitations greater than 0.077908
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226626 6.166805
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226625 6.166772
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.288871990567415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7450 %
Double Excitation Contribution : 6.2550 %
||T1||/||T2|| : 3.8713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.925410 |
| 3 1 | 2 5 | 62 | | 0.234960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094314 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108560 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052128 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065475 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.193644
Printed all double excitations greater than 0.050020
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.454525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1244991796 3.3877950093
2 0.4324512821 11.7675979904
3 0.4394894335 11.9591158317
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.390997514097407
@@ 3 2 -124.083045411534442
@@ 3 3 -124.076007260155976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3274 %
Double Excitation Contribution (+/-): 0.1012 % / 0.5713 %
||T1||/||T2|| : 12.1524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.925881 |
| 3 1 | 2 5 | 62 | | 0.359495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026315 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026250 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.016453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7405 %
Double Excitation Contribution (+/-): 0.7653 % / 2.4941 %
||T1||/||T2|| : 5.4479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.592480 |
| 3 1 | 2 4 | 47 | | 0.209776 |
| 3 1 | 1 5 | 61 | | -0.292761 |
| 3 1 | 2 5 | 62 | | 0.686573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.037822 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040811 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.037916 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.043935 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.043165 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.057009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5510 %
Double Excitation Contribution (+/-): 2.0272 % / 6.4217 %
||T1||/||T2|| : 3.2918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.649906 |
| 3 1 | 2 4 | 47 | | 0.222528 |
| 3 1 | 2 5 | 62 | | -0.626505 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.137123 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.059588 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.110220 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.127522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.191365
Printed all double excitations greater than 0.058134
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= 0.439489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124518 3.388313
2 0.432520 11.769473
3 0.439717 11.965300
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= 0.439717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124518 3.388307
2 0.432520 11.769479
3 0.439716 11.965289
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.075780418200367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3280 %
Double Excitation Contribution (+/-): 0.1011 % / 0.5709 %
||T1||/||T2|| : 12.1580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.925865 |
| 3 1 | 2 5 | 62 | | 0.359545 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026311 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026250 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.016416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8258 %
Double Excitation Contribution (+/-): 0.7423 % / 2.4319 %
||T1||/||T2|| : 5.5230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.587867 |
| 3 1 | 2 4 | 47 | | 0.208135 |
| 3 1 | 1 5 | 61 | | -0.293814 |
| 3 1 | 2 5 | 62 | | 0.691205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.037404 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040972 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.037624 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.042173 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.041521 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.055078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7175 %
Double Excitation Contribution (+/-): 1.9763 % / 6.3062 %
||T1||/||T2|| : 3.3277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.655831 |
| 3 1 | 2 4 | 47 | | 0.224720 |
| 3 1 | 2 5 | 62 | | -0.621059 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.135246 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.058826 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.108263 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.125318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191538
Printed all double excitations greater than 0.057559
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= 0.432520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124525 3.388500
2 0.432549 11.770269
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.082947242158625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3281 %
Double Excitation Contribution (+/-): 0.1011 % / 0.5708 %
||T1||/||T2|| : 12.1586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.925860 |
| 3 1 | 2 5 | 62 | | 0.359561 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026312 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026250 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.016421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8295 %
Double Excitation Contribution (+/-): 0.7412 % / 2.4293 %
||T1||/||T2|| : 5.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.587949 |
| 3 1 | 2 4 | 47 | | 0.208136 |
| 3 1 | 1 5 | 61 | | -0.293790 |
| 3 1 | 2 5 | 62 | | 0.691172 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.037350 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040964 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.037608 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.042139 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.041485 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.055053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035612
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124940 3.399784
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124940 3.399777
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.390557169988014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3464 %
Double Excitation Contribution (+/-): 0.0978 % / 0.5558 %
||T1||/||T2|| : 12.3283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.925562 |
| 3 1 | 2 5 | 62 | | 0.360514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026041 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016170
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.432560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3534724372 9.6184742959
2 0.3631061487 9.8806209213
3 0.3983494180 10.8396390626
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.162024256486319
@@ 4 2 -124.152390544974040
@@ 4 3 -124.117147275688083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0014 %
Double Excitation Contribution : 28.9986 %
||T1||/||T2|| : 1.5647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.561797 |
| 2 3 | 2 1 | 47 | | 0.174576 |
| 3 2 | 1 1 | 31 | | 0.561797 |
| 3 2 | 2 1 | 32 | | 0.174576 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.383031 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.143201 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.143201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.168525
Printed all double excitations greater than 0.107701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2844 %
Double Excitation Contribution : 11.7156 %
||T1||/||T2|| : 2.7451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.631519 |
| 2 3 | 2 1 | 47 | | -0.195284 |
| 3 2 | 1 1 | 31 | | 0.631519 |
| 3 2 | 2 1 | 32 | | 0.195284 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.070270 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.090648 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.090648 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.090648 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.070270 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.090648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.187920
Printed all double excitations greater than 0.068456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.2787 %
Double Excitation Contribution : 76.7213 %
||T1||/||T2|| : 0.5508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.286794 |
| 3 2 | 1 1 | 31 | | 0.286794 |
| 4 1 | 1 5 | 25 | | 0.220714 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.752322 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.273483 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.273483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.096496
Printed all double excitations greater than 0.175181
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= 0.398349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353726 9.625385
2 0.363289 9.885596
3 0.398787 10.851550
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= 0.398787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353724 9.625315
2 0.363287 9.885549
3 0.398782 10.851401
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.116715016121859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2752 %
Double Excitation Contribution : 28.7248 %
||T1||/||T2|| : 1.5752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.562970 |
| 2 3 | 2 1 | 47 | | 0.174799 |
| 3 2 | 1 1 | 31 | | 0.562970 |
| 3 2 | 2 1 | 32 | | 0.174799 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.380793 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.142456 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.142456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.168849
Printed all double excitations greater than 0.107191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3921 %
Double Excitation Contribution : 11.6079 %
||T1||/||T2|| : 2.7595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.631949 |
| 2 3 | 2 1 | 47 | | -0.195243 |
| 3 2 | 1 1 | 31 | | 0.631949 |
| 3 2 | 2 1 | 32 | | 0.195243 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.069829 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.089921 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.089921 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.089921 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.069829 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.089921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.188034
Printed all double excitations greater than 0.068141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1724 %
Double Excitation Contribution : 76.8276 %
||T1||/||T2|| : 0.5492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.285709 |
| 3 2 | 1 1 | 31 | | 0.285709 |
| 4 1 | 1 5 | 25 | | 0.221508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.753147 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.273940 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.273940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.096275
Printed all double excitations greater than 0.175303
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= 0.363287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353972 9.632059
2 0.363469 9.890486
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= 0.363469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353971 9.632032
2 0.363468 9.890467
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.152028701172100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5498 %
Double Excitation Contribution : 28.4502 %
||T1||/||T2|| : 1.5858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.564149 |
| 2 3 | 2 1 | 47 | | 0.175022 |
| 3 2 | 1 1 | 31 | | 0.564149 |
| 3 2 | 2 1 | 32 | | 0.175022 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.378513 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.141700 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.141700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.169174
Printed all double excitations greater than 0.106678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4977 %
Double Excitation Contribution : 11.5023 %
||T1||/||T2|| : 2.7738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.632369 |
| 2 3 | 2 1 | 47 | | -0.195210 |
| 3 2 | 1 1 | 31 | | 0.632369 |
| 3 2 | 2 1 | 32 | | 0.195210 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.069380 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.089210 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.089210 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.089210 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.069380 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.089210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.188146
Printed all double excitations greater than 0.067830
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354035 9.633784
Converged root to diff. -0.000064 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.161461618795087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5811 %
Double Excitation Contribution : 28.4189 %
||T1||/||T2|| : 1.5871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.564280 |
| 2 3 | 2 1 | 47 | | 0.175041 |
| 3 2 | 1 1 | 31 | | 0.564280 |
| 3 2 | 2 1 | 32 | | 0.175041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.378386 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.141668 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.141668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.169211
Printed all double excitations greater than 0.106619
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.418441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3465837347 9.4310231671
2 0.3546111026 9.6494589592
3 0.3805637853 10.3556673793
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.168912958927947
@@ 4 2 -124.160885591029128
@@ 4 3 -124.134932908331720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2695 %
Double Excitation Contribution (+/-): 1.4941 % / 20.2364 %
||T1||/||T2|| : 1.8978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.594797 |
| 2 3 | 2 1 | 47 | | -0.183495 |
| 3 2 | 1 1 | 31 | | 0.594797 |
| 3 2 | 2 1 | 32 | | 0.183495 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.361014 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.141579 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.141579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.176940
Printed all double excitations greater than 0.093232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0526 %
Double Excitation Contribution (+/-): 0.9925 % / 2.9549 %
||T1||/||T2|| : 4.9329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.656900 |
| 2 3 | 2 1 | 47 | | 0.202101 |
| 3 2 | 1 1 | 31 | | 0.656900 |
| 3 2 | 2 1 | 32 | | 0.202101 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.045425 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.045425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196013
Printed all double excitations greater than 0.039736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9462 %
Double Excitation Contribution (+/-): 1.5205 % / 24.5334 %
||T1||/||T2|| : 1.6847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.578013 |
| 2 3 | 2 1 | 47 | | -0.176775 |
| 3 2 | 1 1 | 31 | | 0.578013 |
| 3 2 | 2 1 | 32 | | 0.176775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.396812 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.153684 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.153684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.171984
Printed all double excitations greater than 0.102086
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= 0.380564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346978 9.441742
2 0.354752 9.653302
3 0.381050 10.368903
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= 0.381050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346976 9.441689
2 0.354756 9.653391
3 0.381047 10.368806
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.134450086090681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7543 %
Double Excitation Contribution (+/-): 1.4690 % / 19.7767 %
||T1||/||T2|| : 1.9253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.596663 |
| 2 3 | 2 1 | 47 | | -0.183962 |
| 3 2 | 1 1 | 31 | | 0.596663 |
| 3 2 | 2 1 | 32 | | 0.183962 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.356424 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.139848 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.139848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.177487
Printed all double excitations greater than 0.092186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0925 %
Double Excitation Contribution (+/-): 0.9841 % / 2.9233 %
||T1||/||T2|| : 4.9590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.657073 |
| 2 3 | 2 1 | 47 | | 0.202020 |
| 3 2 | 1 1 | 31 | | 0.657073 |
| 3 2 | 2 1 | 32 | | 0.202020 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.044982 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.044982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196054
Printed all double excitations greater than 0.039535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5561 %
Double Excitation Contribution (+/-): 1.5148 % / 24.9291 %
||T1||/||T2|| : 1.6678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.576543 |
| 2 3 | 2 1 | 47 | | -0.176099 |
| 3 2 | 1 1 | 31 | | 0.576543 |
| 3 2 | 2 1 | 32 | | 0.176099 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.400977 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.155382 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.155382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.171530
Printed all double excitations greater than 0.102847
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= 0.354756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347237 9.448807
2 0.354855 9.656101
Converged root to diff. -0.000100 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.160641511407562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0779 %
Double Excitation Contribution (+/-): 1.4519 % / 19.4701 %
||T1||/||T2|| : 1.9441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.597915 |
| 2 3 | 2 1 | 47 | | -0.184240 |
| 3 2 | 1 1 | 31 | | 0.597915 |
| 3 2 | 2 1 | 32 | | 0.184240 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.353327 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.138684 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.138684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.177852
Printed all double excitations greater than 0.091481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1195 %
Double Excitation Contribution (+/-): 0.9784 % / 2.9021 %
||T1||/||T2|| : 4.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.657198 |
| 2 3 | 2 1 | 47 | | 0.201934 |
| 3 2 | 1 1 | 31 | | 0.657198 |
| 3 2 | 2 1 | 32 | | 0.201934 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.044703 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.044703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039398
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347294 9.450338
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.168203147846299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1013 %
Double Excitation Contribution (+/-): 1.4494 % / 19.4493 %
||T1||/||T2|| : 1.9455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.598013 |
| 2 3 | 2 1 | 47 | | -0.184230 |
| 3 2 | 1 1 | 31 | | 0.598013 |
| 3 2 | 2 1 | 32 | | 0.184230 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.353160 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.138632 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.138632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.177878
Printed all double excitations greater than 0.091430
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1332320325
Total MP2 energy: -124.4892851657
Total CC2 energy: -124.4966692329
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3533043 | 9.61390 | 77541.321 | 94.95 |
| ^1A1 | 2 | 0.3558109 | 9.68211 | 78091.469 | 93.37 |
| ^1A1 | 3 | 0.3944680 | 10.73402 | 86575.725 | 92.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3084165 | 8.39244 | 67689.599 | 99.36 |
| ^3A1 | 2 | 0.3380396 | 9.19853 | 74191.126 | 97.73 |
| ^3A1 | 3 | 0.3482993 | 9.47771 | 76442.871 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2272938 | 6.18498 | 49885.221 | 96.88 |
| ^1B1 | 2 | 0.4483489 | 12.20020 | 98401.217 | 96.14 |
| ^1B1 | 3 | 0.4739281 | 12.89624 | 104015.190 | 93.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1168788 | 3.18043 | 25651.938 | 99.67 |
| ^3B1 | 2 | 0.4295645 | 11.68905 | 94278.517 | 98.78 |
| ^3B1 | 3 | 0.4475826 | 12.17934 | 98233.034 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2272938 | 6.18498 | 49885.221 | 96.88 |
| ^1B2 | 2 | 0.4483489 | 12.20020 | 98401.217 | 96.14 |
| ^1B2 | 3 | 0.4739281 | 12.89624 | 104015.190 | 93.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1168788 | 3.18043 | 25651.938 | 99.67 |
| ^3B2 | 2 | 0.4295645 | 11.68905 | 94278.517 | 98.78 |
| ^3B2 | 3 | 0.4475826 | 12.17934 | 98233.034 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3558108 | 9.68210 | 78091.445 | 91.90 |
| ^1A2 | 2 | 0.3564971 | 9.70078 | 78242.063 | 92.52 |
| ^1A2 | 3 | 0.6224613 | 16.93803 | 136614.462 | 91.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3482988 | 9.47769 | 76442.741 | 97.52 |
| ^3A2 | 2 | 0.3558720 | 9.68377 | 78104.884 | 97.28 |
| ^3A2 | 3 | 0.6233972 | 16.96350 | 136819.871 | 96.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1433649767
2 ^1A1 -124.1408583145
3 ^1A1 -124.1022012009
1 ^3A1 -124.1882527256
2 ^3A1 -124.1586295872
3 ^3A1 -124.1483698830
1 ^1B1 -124.2693754375
2 ^1B1 -124.0483202942
3 ^1B1 -124.0227411513
1 ^3B1 -124.3797904011
2 ^3B1 -124.0671046969
3 ^3B1 -124.0490865916
1 ^1B2 -124.2693754375
2 ^1B2 -124.0483202942
3 ^1B2 -124.0227411513
1 ^3B2 -124.3797904011
2 ^3B2 -124.0671046969
3 ^3B2 -124.0490865916
1 ^1A2 -124.1408584258
2 ^1A2 -124.1401721604
3 ^1A2 -123.8742079402
1 ^3A2 -124.1483704757
2 ^3A2 -124.1407971939
3 ^3A2 -123.8732720254
Total SCF energy: -124.1332320325
Total RSTAR energy: -124.4966692329
Total CCSD energy: -124.5013734489
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3634789 | 9.89076 | 79774.392 | 94.85 |
| ^1A1 | 2 | 0.3656901 | 9.95093 | 80259.703 | 87.66 |
| ^1A1 | 3 | 0.4093711 | 11.13956 | 89846.580 | 86.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3154794 | 8.58463 | 69239.718 | 99.03 |
| ^3A1 | 2 | 0.3488392 | 9.49240 | 76561.361 | 97.87 |
| ^3A1 | 3 | 0.3618562 | 9.84661 | 79418.255 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2284476 | 6.21638 | 50138.462 | 94.58 |
| ^1B1 | 2 | 0.4463879 | 12.14683 | 97970.815 | 89.99 |
| ^1B1 | 3 | 0.4828543 | 13.13913 | 105974.266 | 89.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1238958 | 3.37138 | 27191.977 | 99.48 |
| ^3B1 | 2 | 0.4374095 | 11.90252 | 96000.297 | 98.65 |
| ^3B1 | 3 | 0.4545246 | 12.36824 | 99756.616 | 97.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2284476 | 6.21638 | 50138.462 | 94.58 |
| ^1B2 | 2 | 0.4463879 | 12.14683 | 97970.815 | 89.99 |
| ^1B2 | 3 | 0.4828543 | 13.13913 | 105974.266 | 89.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1238958 | 3.37138 | 27191.977 | 99.48 |
| ^3B2 | 2 | 0.4374095 | 11.90252 | 96000.297 | 98.65 |
| ^3B2 | 3 | 0.4545246 | 12.36824 | 99756.616 | 97.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3656905 | 9.95095 | 80259.795 | 83.86 |
| ^1A2 | 2 | 0.3725385 | 10.13729 | 81762.741 | 93.23 |
| ^1A2 | 3 | 0.4325595 | 11.77054 | 94935.841 | 17.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3618559 | 9.84660 | 79418.181 | 97.75 |
| ^3A2 | 2 | 0.3629485 | 9.87633 | 79657.997 | 93.36 |
| ^3A2 | 3 | 0.4184414 | 11.38637 | 91837.272 | 40.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1378945708
2 ^1A1 -124.1356833324
3 ^1A1 -124.0920023035
1 ^3A1 -124.1858940781
2 ^3A1 -124.1525342179
3 ^3A1 -124.1395172491
1 ^1B1 -124.2729258050
2 ^1B1 -124.0549855649
3 ^1B1 -124.0185191589
1 ^3B1 -124.3774776834
2 ^3B1 -124.0639639056
3 ^3B1 -124.0468488607
1 ^1B2 -124.2729258050
2 ^1B2 -124.0549855649
3 ^1B2 -124.0185191589
1 ^3B2 -124.3774776834
2 ^3B2 -124.0639639056
3 ^3B2 -124.0468488607
1 ^1A2 -124.1356829105
2 ^1A2 -124.1288349883
3 ^1A2 -124.0688139238
1 ^3A2 -124.1395175872
2 ^3A2 -124.1384249047
3 ^3A2 -124.0829320436
Total SCF energy: -124.1332320325
Total RSTAR energy: -124.5013734489
Total CC3 energy: -124.5154966937
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3536835 | 9.62422 | 77624.557 | 92.65 |
| ^1A1 | 2 | 0.3540377 | 9.63386 | 77702.303 | 78.45 |
| ^1A1 | 3 | 0.3971760 | 10.80771 | 87170.053 | 77.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3091647 | 8.41280 | 67853.801 | 98.68 |
| ^3A1 | 2 | 0.3437213 | 9.35313 | 75438.096 | 96.39 |
| ^3A1 | 3 | 0.3548612 | 9.65626 | 77883.034 | 96.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2266247 | 6.16677 | 49738.373 | 93.75 |
| ^1B1 | 2 | 0.4381815 | 11.92352 | 96169.719 | 84.83 |
| ^1B1 | 3 | 0.4680373 | 12.73594 | 102722.305 | 78.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1249395 | 3.39978 | 27421.056 | 99.35 |
| ^3B1 | 2 | 0.4325495 | 11.77027 | 94933.631 | 96.83 |
| ^3B1 | 3 | 0.4397163 | 11.96529 | 96506.567 | 91.72 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2266247 | 6.16677 | 49738.373 | 93.75 |
| ^1B2 | 2 | 0.4381815 | 11.92352 | 96169.719 | 84.83 |
| ^1B2 | 3 | 0.4680373 | 12.73594 | 102722.305 | 78.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1249395 | 3.39978 | 27421.056 | 99.35 |
| ^3B2 | 2 | 0.4325495 | 11.77027 | 94933.631 | 96.83 |
| ^3B2 | 3 | 0.4397163 | 11.96529 | 96506.567 | 91.72 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3540351 | 9.63378 | 77701.717 | 71.58 |
| ^1A2 | 2 | 0.3634680 | 9.89047 | 79772.003 | 88.50 |
| ^1A2 | 3 | 0.3987817 | 10.85140 | 87522.461 | 23.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3472935 | 9.45034 | 76222.122 | 79.10 |
| ^3A2 | 2 | 0.3548552 | 9.65610 | 77881.710 | 96.12 |
| ^3A2 | 3 | 0.3810466 | 10.36881 | 83630.063 | 73.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1618131851
2 ^1A1 -124.1614589472
3 ^1A1 -124.1183207026
1 ^3A1 -124.2063320267
2 ^3A1 -124.1717754345
3 ^3A1 -124.1606354791
1 ^1B1 -124.2888719906
2 ^1B1 -124.0773152096
3 ^1B1 -124.0474594300
1 ^3B1 -124.3905571700
2 ^3B1 -124.0829472422
3 ^3B1 -124.0757804182
1 ^1B2 -124.2888719906
2 ^1B2 -124.0773152096
3 ^1B2 -124.0474594300
1 ^3B2 -124.3905571700
2 ^3B2 -124.0829472422
3 ^3B2 -124.0757804182
1 ^1A2 -124.1614616188
2 ^1A2 -124.1520287012
3 ^1A2 -124.1167150161
1 ^3A2 -124.1682031478
2 ^3A2 -124.1606415114
3 ^3A2 -124.1344500861
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 32327.358 3241.977
Date and time (Linux) : Wed Oct 9 16:38:18 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 58 minutes 49 seconds
Total wall time used in DALTON: 54 minutes 2 seconds
Date and time (Linux) : Wed Oct 9 16:38:18 2019
Host name : nazare087.cluster
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