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BSE-PES/Data/diatomics/BF/TZ/bf_bf-22.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:41:42 2019
Host name : nazare078.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 2.200
*******************************************************************
*********** 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 0.80714165 Isotope 1
5 : 0.00000000 0.00000000 -1.39285835 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 -1.3928583483
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8071416517
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.446954 0.000000 1.000000 0.000000
IC 9.446954 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 53496.50 MHz ( 1.784451 cm-1)
@ Nuclear repulsion energy : 20.454545454545 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 0.29998312 0.76248100 2.54336284
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 0.64 seconds
Total CPU time used in HERMIT: 0.68 seconds
Total wall time used in HERMIT: 0.17 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
-26.385446 -7.710694 -1.752730 -0.796291 -0.383444
-0.156495
Huckel EWMO eigenvalues for symmetry : 2
-0.779080 -0.260820
Huckel EWMO eigenvalues for symmetry : 3
-0.779080 -0.260820
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:41:42 2019
Host name : nazare078.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 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.922039420 2.03D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.997061
@ MULPOP B 0.40; F -0.40;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.133215054 4.36D-01 -2.11D-01 5 1 1 0
Virial theorem: -V/T = 1.996349
@ MULPOP B 0.04; F -0.04;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.146197323 1.06D-01 -1.30D-02 5 1 1 0
Virial theorem: -V/T = 1.998591
@ MULPOP B 0.02; F -0.02;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -124.147476451 3.82D-02 -1.28D-03 5 1 1 0
Virial theorem: -V/T = 1.997859
@ MULPOP B 0.02; F -0.02;
-----------------------------------------------------------------------------
@ 5 -124.147576371 1.41D-02 -9.99D-05 5 1 1 0
Virial theorem: -V/T = 1.998368
@ MULPOP B 0.02; F -0.02;
-----------------------------------------------------------------------------
@ 6 -124.147588082 2.39D-03 -1.17D-05 5 1 1 0
Virial theorem: -V/T = 1.998199
@ MULPOP B 0.02; F -0.02;
-----------------------------------------------------------------------------
@ 7 -124.147588435 2.11D-04 -3.53D-07 5 1 1 0
Virial theorem: -V/T = 1.998220
@ MULPOP B 0.02; F -0.02;
-----------------------------------------------------------------------------
@ 8 -124.147588441 3.73D-05 -5.88D-09 5 1 1 0
Virial theorem: -V/T = 1.998219
@ MULPOP B 0.02; F -0.02;
-----------------------------------------------------------------------------
@ 9 -124.147588441 4.93D-06 -2.36D-10 5 1 1 0
Virial theorem: -V/T = 1.998219
@ MULPOP B 0.02; F -0.02;
-----------------------------------------------------------------------------
@ 10 -124.147588441 7.76D-07 -4.66D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.147588441126 7.76D-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 -26.40227515 -7.68385892 -1.75550604 -0.89640011 -0.39204170
0.16677275 0.22837031 0.53662856 0.54107561 0.75686448
0.85114867 1.00484527 1.22274562 1.75437848 1.91276558
2.04061804 2.09315826 2.37735835 2.62416011 3.22293763
3.36071240 3.63448758 4.72598339 6.27790495 7.42313372
2 B1 -0.78513172 0.10369344 0.32153628 0.67615112 0.97070930
1.19523093 1.91393521 1.96763697 2.21826306 2.46166720
3.30968913 4.43284429 7.28758351 7.55466933 9.06505043
9.65187404
3 B2 -0.78513172 0.10369344 0.32153628 0.67615112 0.97070930
1.19523093 1.91393521 1.96763697 2.21826306 2.46166720
3.30968913 4.43284429 7.28758351 7.55466933 9.06505043
9.65187404
4 A2 0.54107561 1.75437848 2.04061804 2.62416011 7.42313372
8.90823794
E(LUMO) : 0.10369344 au (symmetry 2)
- E(HOMO) : -0.39204170 au (symmetry 1)
------------------------------------------
gap : 0.49573515 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.385 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.147588441126
@ Nuclear repulsion: 20.454545454545
@ Electronic energy: -144.602133895672
@ Final gradient norm: 0.000000776065
Date and time (Linux) : Wed Oct 9 15:41:42 2019
Host name : nazare078.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 0.0013 0.9989 -0.0323 0.0264 0.0020 0.0033 -0.0489
2 B :s 0.0049 0.0014 0.2212 -0.3932 0.7565 -0.0654 0.1794
3 B :s -0.0000 0.0047 -0.0064 -0.0045 -0.0258 -0.6165 0.8526
4 B :s -0.0024 -0.0055 -0.0702 0.1601 0.2344 2.9235 -3.5700
5 B :pz -0.0003 0.0182 0.2794 -0.4312 -0.5810 0.3653 -0.0372
6 B :pz 0.0042 -0.0096 -0.0896 0.1302 0.0624 -0.5489 -0.9012
7 B :pz 0.0003 -0.0061 -0.0965 0.1687 0.1120 0.9744 0.9989
8 B :dxx -0.0001 -0.0007 -0.0112 0.0121 0.0067 -0.0767 0.1324
9 B :dyy -0.0001 -0.0007 -0.0112 0.0121 0.0067 -0.0767 0.1324
10 B :dzz 0.0001 0.0025 0.0178 -0.0208 -0.0162 -0.1028 0.0696
11 B :dxx 0.0001 0.0011 -0.0112 0.0091 -0.0042 -0.4651 0.6797
12 B :dyy 0.0001 0.0011 -0.0112 0.0091 -0.0042 -0.4651 0.6797
13 B :dzz 0.0010 0.0019 0.0055 -0.0109 -0.0292 -0.4272 0.6465
14 B :fxxz -0.0002 -0.0002 -0.0014 -0.0004 0.0014 0.0445 0.0613
15 B :fyyz -0.0002 -0.0002 -0.0014 -0.0004 0.0014 0.0445 0.0613
16 B :fzzz -0.0001 0.0008 0.0060 -0.0067 -0.0016 0.0435 0.0427
17 F :s 0.9945 0.0000 -0.0063 0.0012 -0.0048 -0.0207 -0.0021
18 F :s -0.0184 0.0046 0.9225 0.2489 -0.1192 -0.2707 -0.0797
19 F :s 0.0072 -0.0017 0.0018 -0.0009 0.0005 0.0868 0.0365
20 F :s -0.0053 -0.0030 -0.1170 0.2020 0.0007 -0.7344 -0.0786
21 F :pz -0.0023 -0.0063 -0.1371 0.8927 0.1757 -0.0671 0.1136
22 F :pz 0.0011 0.0098 0.0106 -0.0243 -0.0062 0.0627 -0.1150
23 F :pz 0.0025 0.0024 0.0468 -0.0929 -0.0099 -0.0891 -0.1308
27 F :dxx 0.0031 -0.0008 0.0021 0.0012 0.0019 0.0642 0.0238
28 F :dyy 0.0031 -0.0008 0.0021 0.0012 0.0019 0.0642 0.0238
29 F :dzz 0.0029 -0.0017 0.0113 -0.0155 -0.0009 0.0782 0.0459
Orbital 8 9 10 11 12 13 14
1 B :s 0.1687 -0.0000 -0.1042 0.4245 -0.1449 -0.1034 -0.0000
2 B :s 0.6916 -0.0000 -1.0216 2.3371 -0.9608 -0.7830 -0.0000
3 B :s -0.3764 0.0000 1.9204 -0.0052 0.7198 0.0609 0.0000
4 B :s 1.1098 0.0000 -3.9584 -0.7149 -1.4003 -0.2576 -0.0000
5 B :pz 0.1088 -0.0000 -0.0102 0.5336 2.0328 -2.6532 -0.0000
6 B :pz -1.1899 0.0000 3.1240 0.8131 -4.2211 2.9912 0.0000
7 B :pz 0.7465 -0.0000 -0.1753 -0.9516 -0.4151 0.1064 0.0000
8 B :dxx -0.0564 0.0247 0.2542 0.0139 0.0719 -0.0713 0.1288
9 B :dyy -0.0564 -0.0247 0.2542 0.0139 0.0719 -0.0713 -0.1288
10 B :dzz -0.0464 -0.0000 0.3577 -0.0175 0.0036 0.2325 -0.0000
11 B :dxx -0.5868 -0.5108 1.1131 -0.2748 0.7311 0.2345 -0.1246
12 B :dyy -0.5868 0.5108 1.1131 -0.2748 0.7311 0.2345 0.1246
13 B :dzz 0.3036 -0.0000 2.3650 -0.2575 -0.1718 -0.4196 0.0000
14 B :fxxz 0.0813 -0.0150 -0.1292 0.0033 0.3318 -0.2688 0.3787
15 B :fyyz 0.0813 0.0150 -0.1292 0.0033 0.3318 -0.2688 -0.3787
16 B :fzzz 0.1360 -0.0000 -0.0408 -0.0230 0.2346 -0.2166 -0.0000
17 F :s 0.0056 0.0000 0.0505 0.0240 0.0399 0.0049 0.0000
18 F :s 0.1171 0.0000 -0.0810 -0.2991 0.2401 0.0644 0.0000
19 F :s 0.0414 -0.0000 -0.0245 -0.3663 0.2511 -0.4010 -0.0000
20 F :s -1.0675 0.0000 -3.5279 1.0536 0.0095 2.6753 -0.0000
21 F :pz -0.3231 0.0000 -0.1112 0.1414 0.0226 -0.6383 -0.0000
22 F :pz -0.0290 -0.0000 0.1599 -0.5090 -1.2103 -0.1727 -0.0000
23 F :pz 0.1685 -0.0000 1.1909 1.4038 1.2098 0.5354 0.0000
24 F :dxx 0.0031 -0.0034 -0.0074 -0.0417 0.0142 -0.0345 0.0039
25 F :dyy 0.0031 0.0034 -0.0074 -0.0417 0.0142 -0.0345 -0.0039
26 F :dzz 0.0019 -0.0000 -0.0058 -0.0248 0.0222 -0.0329 -0.0000
27 F :dxx 0.0274 -0.0096 0.0217 -0.2646 0.1716 -0.2448 0.1929
28 F :dyy 0.0274 0.0096 0.0217 -0.2646 0.1716 -0.2448 -0.1929
29 F :dzz 0.0571 -0.0000 -0.0992 -0.2639 0.3014 -0.4778 0.0000
30 F :fxxz 0.0086 0.0005 -0.0117 0.0326 0.0844 0.0007 0.0011
31 F :fyyz 0.0086 -0.0005 -0.0117 0.0326 0.0844 0.0007 -0.0011
32 F :fzzz -0.0001 -0.0000 0.0012 0.0368 0.0672 0.0200 -0.0000
Orbital 15
1 B :s 0.2555
2 B :s 0.3982
3 B :s -3.7667
4 B :s 3.0939
5 B :pz 2.2144
6 B :pz -8.4157
7 B :pz -0.6668
8 B :dxx -0.4507
9 B :dyy -0.4507
10 B :dzz -0.8175
11 B :dxx -1.1332
12 B :dyy -1.1332
13 B :dzz -2.7840
14 B :fxxz 0.2275
15 B :fyyz 0.2275
16 B :fzzz 0.1295
17 F :s -0.3768
18 F :s -1.5935
19 F :s -0.9470
20 F :s 13.3547
21 F :pz 0.1680
22 F :pz -0.4930
23 F :pz -3.4101
24 F :dxx -0.0433
25 F :dyy -0.0433
26 F :dzz -0.0660
27 F :dxx -0.7721
28 F :dyy -0.7721
29 F :dzz -0.6343
30 F :fxxz 0.0406
31 F :fyyz 0.0406
32 F :fzzz 0.0158
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.2892 -0.6668 0.3023 -0.0918 -0.7688 4.6053 0.0000
2 B :px 0.0876 0.4268 1.8264 -0.4583 0.7303 -7.2561 -0.0000
3 B :px 0.0791 -0.7117 -1.2738 -0.0259 -0.3599 -0.7477 0.0000
4 B :dxz -0.0389 0.0078 0.0231 0.0545 -0.1300 -0.0065 -0.0000
5 B :dxz -0.0204 -0.0075 -0.0891 -1.4100 -0.7887 -0.4379 -0.0000
6 B :fxxx -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 -0.2040
7 B :fxyy -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 0.6121
8 B :fxzz -0.0137 -0.0312 -0.1220 -0.0309 -0.1917 0.4666 0.0000
9 F :px -0.9170 0.3199 -0.1534 0.2996 -0.2060 -0.0866 0.0000
10 F :px -0.0093 -0.0591 0.0043 0.1753 -1.1691 -0.2964 -0.0000
11 F :px 0.0173 0.1613 -0.0890 0.5902 2.2344 0.9312 0.0000
12 F :dxz 0.0055 0.0025 -0.0068 0.0123 0.0216 0.0054 -0.0000
13 F :dxz 0.0204 0.0041 -0.0269 -0.0334 -0.0198 -0.0592 -0.0000
14 F :fxxx 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 -0.0015
15 F :fxyy 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 0.0044
16 F :fxzz -0.0026 0.0048 0.0001 -0.0116 0.0832 0.0272 -0.0000
Orbital 8 9 10 11
1 B :px 0.3658 -0.4503 -0.2960 0.5069
2 B :px -0.3482 0.6443 5.5998 -0.1674
3 B :px 0.0224 0.2139 -0.6096 0.0342
4 B :dxz -0.9479 -0.1900 -0.0208 0.8853
5 B :dxz 0.8485 0.6565 0.2088 0.5661
6 B :fxxx 0.0666 -0.1755 -0.8691 -0.0068
7 B :fxyy 0.0666 -0.1755 -0.8691 -0.0068
8 B :fxzz 0.0867 0.7961 -0.7504 0.6819
9 F :px 0.3483 0.0333 0.0877 -1.2099
10 F :px 0.0698 -0.7740 0.0188 1.5051
11 F :px -0.8289 -0.5939 -0.3830 -1.1011
12 F :dxz 0.0142 -0.0328 0.0008 -0.0071
13 F :dxz 0.3870 0.0108 0.0639 1.3916
14 F :fxxx -0.0006 0.0479 0.0029 -0.1218
15 F :fxyy -0.0006 0.0479 0.0029 -0.1218
16 F :fxzz 0.0040 0.0193 0.0047 -0.1285
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.2892 -0.6668 0.3023 -0.0918 -0.7688 4.6053 0.0000
2 B :py 0.0876 0.4268 1.8264 -0.4583 0.7303 -7.2561 -0.0000
3 B :py 0.0791 -0.7117 -1.2738 -0.0259 -0.3599 -0.7477 -0.0000
4 B :dyz -0.0389 0.0078 0.0231 0.0545 -0.1300 -0.0065 0.0000
5 B :dyz -0.0204 -0.0075 -0.0891 -1.4100 -0.7887 -0.4379 -0.0000
6 B :fxxy -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 0.6121
7 B :fyyy -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 -0.2040
8 B :fyzz -0.0137 -0.0312 -0.1220 -0.0309 -0.1917 0.4666 0.0000
9 F :py -0.9170 0.3199 -0.1534 0.2996 -0.2060 -0.0866 0.0000
10 F :py -0.0093 -0.0591 0.0043 0.1753 -1.1691 -0.2964 -0.0000
11 F :py 0.0173 0.1613 -0.0890 0.5902 2.2344 0.9312 0.0000
12 F :dyz 0.0055 0.0025 -0.0068 0.0123 0.0216 0.0054 -0.0000
13 F :dyz 0.0204 0.0041 -0.0269 -0.0334 -0.0198 -0.0592 -0.0000
14 F :fxxy 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 0.0044
15 F :fyyy 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 -0.0015
16 F :fyzz -0.0026 0.0048 0.0001 -0.0116 0.0832 0.0272 0.0000
Orbital 8 9 10 11
1 B :py 0.3658 -0.4503 -0.2960 0.5069
2 B :py -0.3482 0.6443 5.5998 -0.1674
3 B :py 0.0224 0.2139 -0.6096 0.0342
4 B :dyz -0.9479 -0.1900 -0.0208 0.8853
5 B :dyz 0.8485 0.6565 0.2088 0.5661
6 B :fxxy 0.0666 -0.1755 -0.8691 -0.0068
7 B :fyyy 0.0666 -0.1755 -0.8691 -0.0068
8 B :fyzz 0.0867 0.7961 -0.7504 0.6819
9 F :py 0.3483 0.0333 0.0877 -1.2099
10 F :py 0.0698 -0.7740 0.0188 1.5051
11 F :py -0.8289 -0.5939 -0.3830 -1.1011
12 F :dyz 0.0142 -0.0328 0.0008 -0.0071
13 F :dyz 0.3870 0.0108 0.0639 1.3916
14 F :fxxy -0.0006 0.0479 0.0029 -0.1218
15 F :fyyy -0.0006 0.0479 0.0029 -0.1218
16 F :fyzz 0.0040 0.0193 0.0047 -0.1285
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0495 -0.2575 1.1503 -0.2179 0.1207 0.0483
2 B :dxy -1.0216 0.2492 -0.5925 -0.0927 -0.0188 0.0691
3 B :fxyz -0.0300 -0.7575 -0.2774 -0.7268 0.1787 0.1619
4 F :dxy -0.0067 -0.0078 -0.0020 -0.0075 -0.1290 1.1666
5 F :dxy -0.0192 -0.3858 0.0317 1.0401 -0.0234 -0.6737
6 F :fxyz 0.0010 -0.0023 -0.0134 0.0058 1.0110 0.1420
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:41:42 2019
Host name : nazare078.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 : -124.4967023348081341
Iter. 1: Coupled cluster CC2 energy : -124.4965220095631651
Iter. 2: Coupled cluster CC2 energy : -124.5001605345038627
Iter. 3: Coupled cluster CC2 energy : -124.5012250832886735
Iter. 4: Coupled cluster CC2 energy : -124.5011160218153066
Iter. 5: Coupled cluster CC2 energy : -124.5011142949152259
Iter. 6: Coupled cluster CC2 energy : -124.5011225692000210
Iter. 7: Coupled cluster CC2 energy : -124.5011229956770649
Iter. 8: Coupled cluster CC2 energy : -124.5011228496479845
Iter. 9: Coupled cluster CC2 energy : -124.5011228610980254
Iter. 10: Coupled cluster CC2 energy : -124.5011228756230537
Iter. 11: Coupled cluster CC2 energy : -124.5011228776926089
CC2 energy converged to within 0.10D-07 is -124.501122877693
Final 2-norm of the CC vector function: 1.40452165D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1475884411
Total MP2 energy: -124.4967023348
Total CC2 energy: -124.5011228777
+--------------------------------------------+
! 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 0.3458138288 9.4100729619
2 0.4096927605 11.1483071141
3 0.5015309132 13.6473503735
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.155309048843151
@@ 1 2 -124.091430117187514
@@ 1 3 -123.999591964447234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3165 %
Double Excitation Contribution : 2.6835 %
||T1||/||T2|| : 6.0221
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 | | 0.959851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.070624 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.059909 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.037697 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.042052 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.036419 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.036419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.197298
Printed all double excitations greater than 0.032763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6484 %
Double Excitation Contribution : 2.3516 %
||T1||/||T2|| : 6.4439
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 | | 0.960976 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.041609 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.080070 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.050220 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.050222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0610 %
Double Excitation Contribution : 4.9390 %
||T1||/||T2|| : 4.3871
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 | | 0.639506 |
| 2 2 | 2 1 | 137 | | -0.246948 |
| 3 3 | 1 1 | 151 | | -0.639493 |
| 3 3 | 2 1 | 152 | | 0.246961 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.066105 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.055296 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.066100 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.055299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194998
Printed all double excitations greater than 0.044448
--------------------------
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 0.3089038571 8.4057015383
2 0.3554450424 9.6721516136
3 0.4702026802 12.7948657870
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.192219020634695
@@ 1 2 -124.145677835317898
@@ 1 3 -124.030920197511307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4379 %
Double Excitation Contribution (+/-): 0.1324 % / 0.4297 %
||T1||/||T2|| : 13.3000
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 | | 0.959047 |
| 1 1 | 3 5 | 111 | | -0.247488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.027784 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.025918 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.015943 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.015942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.014995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6718 %
Double Excitation Contribution (+/-): 0.0543 % / 0.2740 %
||T1||/||T2|| : 17.4256
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 | | 0.982047 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.023241 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.013257 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.016624 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.011965 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.011542 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.011541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199671
Printed all double excitations greater than 0.011458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4750 %
Double Excitation Contribution (+/-): 0.7268 % / 0.7982 %
||T1||/||T2|| : 8.0358
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 | | 0.637382 |
| 2 2 | 2 1 | 137 | | -0.262954 |
| 3 3 | 1 1 | 151 | | 0.637628 |
| 3 3 | 2 1 | 152 | | -0.263042 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.047246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024698
*******************************************************************************
--------------------------
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. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2505597883 6.8180786658
2 0.4308300907 11.7234831272
3 0.5984723794 16.2852618549
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.250563089437492
@@ 2 2 -124.070292786995623
@@ 2 3 -123.902650498292175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1930 %
Double Excitation Contribution : 2.8070 %
||T1||/||T2|| : 5.8844
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 | | 0.946791 |
| 2 1 | 2 5 | 62 | | -0.246484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.056252 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.062456 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.036893 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.045109 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.045109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197173
Printed all double excitations greater than 0.033508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9332 %
Double Excitation Contribution : 3.0668 %
||T1||/||T2|| : 5.6220
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 | | 0.251912 |
| 2 1 | 2 5 | 62 | | 0.941358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.062933 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.106389 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.037187 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.042970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.035025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1227 %
Double Excitation Contribution : 5.8773 %
||T1||/||T2|| : 4.0018
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 | | -0.224936 |
| 2 1 | 1 4 | 46 | | -0.879150 |
| 2 1 | 2 4 | 47 | | 0.312406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.049494 |
| 2 1 1 1 | 2 16 5 3 | 62 70 | 7514 | 0.054662 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.087181 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.077800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194034
Printed all double excitations greater than 0.048486
*******************************************************************************
--------------------------
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. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1408381313 3.8324005017
2 0.4099784729 11.1560817447
3 0.5766677421 15.6919274907
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.360284746412574
@@ 2 2 -124.091144404761806
@@ 2 3 -123.924455135630652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7027 %
Double Excitation Contribution (+/-): 0.0631 % / 0.2342 %
||T1||/||T2|| : 18.3131
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 | | 0.896782 |
| 2 1 | 2 5 | 62 | | -0.433202 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.014188 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199702
Printed all double excitations greater than 0.010905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4895 %
Double Excitation Contribution (+/-): 0.0848 % / 0.4257 %
||T1||/||T2|| : 13.9599
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 | | 0.429034 |
| 2 1 | 2 5 | 62 | | 0.893207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015323 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024415 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.025083 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.018820 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.016668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0269 %
Double Excitation Contribution (+/-): 0.6293 % / 1.3438 %
||T1||/||T2|| : 7.0486
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 | | -0.902297 |
| 2 1 | 2 4 | 47 | | 0.379474 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.037184 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.034841 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.039234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198017
Printed all double excitations greater than 0.028093
*******************************************************************************
--------------------------
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. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2505597883 6.8180786658
2 0.4308300907 11.7234831272
3 0.5984723794 16.2852618549
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.250563089437492
@@ 3 2 -124.070292786995594
@@ 3 3 -123.902650498292175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1930 %
Double Excitation Contribution : 2.8070 %
||T1||/||T2|| : 5.8844
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 | | 0.946791 |
| 3 1 | 2 5 | 62 | | -0.246484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.056252 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.062456 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.036893 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.045109 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.045109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197173
Printed all double excitations greater than 0.033508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9332 %
Double Excitation Contribution : 3.0668 %
||T1||/||T2|| : 5.6220
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 | | 0.251912 |
| 3 1 | 2 5 | 62 | | 0.941358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.062933 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.106389 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.037187 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.042970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.035025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1227 %
Double Excitation Contribution : 5.8773 %
||T1||/||T2|| : 4.0018
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 | | -0.224936 |
| 3 1 | 1 4 | 46 | | -0.879150 |
| 3 1 | 2 4 | 47 | | 0.312406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.049494 |
| 3 1 1 1 | 2 16 5 3 | 62 70 | 7514 | 0.054662 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.077800 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.087181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194034
Printed all double excitations greater than 0.048486
*******************************************************************************
--------------------------
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. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1408381313 3.8324005017
2 0.4099784729 11.1560817447
3 0.5766677421 15.6919274907
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.360284746412574
@@ 3 2 -124.091144404761764
@@ 3 3 -123.924455135630637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7027 %
Double Excitation Contribution (+/-): 0.0631 % / 0.2342 %
||T1||/||T2|| : 18.3131
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 | | 0.896782 |
| 3 1 | 2 5 | 62 | | -0.433202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.014188 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199702
Printed all double excitations greater than 0.010905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4895 %
Double Excitation Contribution (+/-): 0.0848 % / 0.4257 %
||T1||/||T2|| : 13.9599
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 | | 0.429034 |
| 3 1 | 2 5 | 62 | | 0.893207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015323 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016668 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024415 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.025083 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.018820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0269 %
Double Excitation Contribution (+/-): 0.6293 % / 1.3438 %
||T1||/||T2|| : 7.0486
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 | | -0.902297 |
| 3 1 | 2 4 | 47 | | 0.379474 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.039234 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.037184 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.034841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198017
Printed all double excitations greater than 0.028093
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 46
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 0.5006024248 13.6220849174
2 0.5015304060 13.6473365701
3 0.6226966913 16.9444389135
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.000520452904382
@@ 4 2 -123.999592471713825
@@ 4 3 -123.878426186384573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6529 %
Double Excitation Contribution : 5.3471 %
||T1||/||T2|| : 4.2074
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 | | -0.637245 |
| 2 3 | 2 1 | 47 | | 0.247587 |
| 3 2 | 1 1 | 31 | | 0.637245 |
| 3 2 | 2 1 | 32 | | -0.247587 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.060104 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.060104 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.060104 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.060104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194579
Printed all double excitations greater than 0.046247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0715 %
Double Excitation Contribution : 5.9285 %
||T1||/||T2|| : 3.9834
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 | | 0.636169 |
| 2 3 | 2 1 | 47 | | -0.245654 |
| 3 2 | 1 1 | 31 | | 0.636169 |
| 3 2 | 2 1 | 32 | | -0.245654 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.062490 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.062490 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.069019 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.069019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193981
Printed all double excitations greater than 0.048697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7564 %
Double Excitation Contribution : 6.2436 %
||T1||/||T2|| : 3.8751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.966337 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.184677 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.059936 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.059936 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.060549 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | 0.067774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.193656
Printed all double excitations greater than 0.049974
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 46
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 0.4858138246 13.2196666351
2 0.4997563258 13.5990613928
3 0.6073803166 16.5276591552
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.015309053114535
@@ 4 2 -124.001366551889816
@@ 4 3 -123.893742561141551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3373 %
Double Excitation Contribution (+/-): 0.4480 % / 1.2146 %
||T1||/||T2|| : 7.6906
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 | | 0.641145 |
| 2 3 | 2 1 | 47 | | -0.256036 |
| 3 2 | 1 1 | 31 | | 0.641145 |
| 3 2 | 2 1 | 32 | | -0.256036 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.028607 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.028607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0909 %
Double Excitation Contribution (+/-): 0.4802 % / 1.4289 %
||T1||/||T2|| : 7.1681
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 | | 0.649087 |
| 2 3 | 2 1 | 47 | | -0.250931 |
| 3 2 | 1 1 | 31 | | -0.649087 |
| 3 2 | 2 1 | 32 | | 0.250931 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.033914 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.033914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5826 %
Double Excitation Contribution (+/-): 0.0657 % / 0.3517 %
||T1||/||T2|| : 15.4459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.990135 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.021338 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.020572 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.019598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199582
Printed all double excitations greater than 0.012921
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 : -124.5011228776926089
Iter. 1: Coupled cluster CCSD energy : -124.5006971201523669
Iter. 2: Coupled cluster CCSD energy : -124.5085799869333982
Iter. 3: Coupled cluster CCSD energy : -124.5094047826929540
Iter. 4: Coupled cluster CCSD energy : -124.5090465714028625
Iter. 5: Coupled cluster CCSD energy : -124.5090919040396784
Iter. 6: Coupled cluster CCSD energy : -124.5090742310697038
Iter. 7: Coupled cluster CCSD energy : -124.5090740752315810
Iter. 8: Coupled cluster CCSD energy : -124.5090741270146850
Iter. 9: Coupled cluster CCSD energy : -124.5090741753839865
Iter. 10: Coupled cluster CCSD energy : -124.5090740869382557
Iter. 11: Coupled cluster CCSD energy : -124.5090740997074761
Iter. 12: Coupled cluster CCSD energy : -124.5090740965332117
CCSD energy converged to within 0.10D-07 is -124.509074096533
Final 2-norm of the CC vector function: 1.86310753D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1475884411
Total RSTAR energy: -124.5011228777
Total CCSD energy: -124.5090740965
+--------------------------------------------+
! 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 0.3477521622 9.4628176961
2 0.4049597351 11.0195149408
3 0.4549164720 12.3789069031
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.161321934311260
@@ 1 2 -124.104114361455473
@@ 1 3 -124.054157624530447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4575 %
Double Excitation Contribution : 4.5425 %
||T1||/||T2|| : 4.5841
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 | | 0.952035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.086334 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.073781 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.076867 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.052308 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.049215 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.049215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9438 %
Double Excitation Contribution : 7.0562 %
||T1||/||T2|| : 3.6293
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 | | 0.936173 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062166 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.107700 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.120933 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.058029 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.120933 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.058029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192815
Printed all double excitations greater than 0.053127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4985 %
Double Excitation Contribution : 64.5015 %
||T1||/||T2|| : 0.7419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | -0.375116 |
| 2 2 | 1 1 | 136 | | -0.297970 |
| 2 2 | 2 1 | 137 | | 0.123499 |
| 3 3 | 1 1 | 151 | | 0.297970 |
| 3 3 | 2 1 | 152 | | -0.123499 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.389996 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.386950 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.389996 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.386950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.119161
Printed all double excitations greater than 0.160626
--------------------------
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 0.3134107265 8.5283396935
2 0.3611248054 9.8267058278
3 0.4716507284 12.8342691838
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.195663370064693
@@ 1 2 -124.147949291123297
@@ 1 3 -124.037423368118851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0440 %
Double Excitation Contribution (+/-): 0.1556 % / 0.8004 %
||T1||/||T2|| : 10.1783
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 | | 0.959741 |
| 1 1 | 3 5 | 111 | | -0.242323 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035948 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.037759 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.022353 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.022353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3253 %
Double Excitation Contribution (+/-): 0.0556 % / 0.6191 %
||T1||/||T2|| : 12.1333
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 | | 0.981958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.034127 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.025657 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.021734 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.025646 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.025646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3171 %
Double Excitation Contribution (+/-): 0.6570 % / 1.0259 %
||T1||/||T2|| : 7.6433
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 | | 0.632361 |
| 2 2 | 2 1 | 137 | | -0.269552 |
| 3 3 | 1 1 | 151 | | 0.632531 |
| 3 3 | 2 1 | 152 | | -0.269624 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.036516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025946
*******************************************************************************
--------------------------
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 0.2502453946 6.8095235780
2 0.4275617032 11.6345457796
3 0.6049153457 16.4605838853
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.258828701978786
@@ 2 2 -124.081512393318832
@@ 2 3 -123.904158750872654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9380 %
Double Excitation Contribution : 5.0620 %
||T1||/||T2|| : 4.3307
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 | | 0.934630 |
| 2 1 | 2 5 | 62 | | -0.248041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085366 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.100246 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.047743 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.060613 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194872
Printed all double excitations greater than 0.044998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9017 %
Double Excitation Contribution : 8.0983 %
||T1||/||T2|| : 3.3687
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 | | 0.241316 |
| 2 1 | 2 5 | 62 | | 0.916347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078510 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.207359 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.070306 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.062794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.191731
Printed all double excitations greater than 0.056915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0843 %
Double Excitation Contribution : 19.9157 %
||T1||/||T2|| : 2.0053
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 | | -0.572723 |
| 2 1 | 1 4 | 46 | | -0.627385 |
| 2 1 | 2 4 | 47 | | 0.238780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.298596 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.215976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.178980
Printed all double excitations greater than 0.089254
*******************************************************************************
--------------------------
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 0.1461427710 3.9767470905
2 0.4126637319 11.2291513588
3 0.5859488084 15.9444781518
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.362931325558947
@@ 2 2 -124.096410364614187
@@ 2 3 -123.923125288167228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4970 %
Double Excitation Contribution (+/-): 0.0669 % / 0.4361 %
||T1||/||T2|| : 14.0648
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 | | 0.896022 |
| 2 1 | 2 5 | 62 | | -0.432485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023961 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020896 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9772 %
Double Excitation Contribution (+/-): 0.1001 % / 0.9226 %
||T1||/||T2|| : 9.8373
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 | | 0.426226 |
| 2 1 | 2 5 | 62 | | 0.892064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021672 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041998 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038368 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.034845 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.026742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9769 %
Double Excitation Contribution (+/-): 0.5043 % / 1.5188 %
||T1||/||T2|| : 6.9591
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 | | -0.892863 |
| 2 1 | 2 4 | 47 | | 0.393200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028447
*******************************************************************************
--------------------------
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 0.2502453946 6.8095235780
2 0.4275617032 11.6345457796
3 0.6049153457 16.4605838853
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.258828701978786
@@ 3 2 -124.081512393318832
@@ 3 3 -123.904158750872639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9380 %
Double Excitation Contribution : 5.0620 %
||T1||/||T2|| : 4.3307
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 | | 0.934630 |
| 3 1 | 2 5 | 62 | | -0.248041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085366 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.100246 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.047743 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.060613 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194872
Printed all double excitations greater than 0.044998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9017 %
Double Excitation Contribution : 8.0983 %
||T1||/||T2|| : 3.3687
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 | | 0.241316 |
| 3 1 | 2 5 | 62 | | 0.916347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078510 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.207359 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.070306 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.062794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.191731
Printed all double excitations greater than 0.056915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0843 %
Double Excitation Contribution : 19.9157 %
||T1||/||T2|| : 2.0053
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 | | -0.572723 |
| 3 1 | 1 4 | 46 | | -0.627385 |
| 3 1 | 2 4 | 47 | | 0.238780 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.298596 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.215976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.178980
Printed all double excitations greater than 0.089254
*******************************************************************************
--------------------------
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 0.1461427710 3.9767470905
2 0.4126637319 11.2291513588
3 0.5859488084 15.9444781518
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.362931325558947
@@ 3 2 -124.096410364614187
@@ 3 3 -123.923125288167213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4970 %
Double Excitation Contribution (+/-): 0.0669 % / 0.4361 %
||T1||/||T2|| : 14.0648
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 | | 0.896022 |
| 3 1 | 2 5 | 62 | | -0.432485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023961 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020896 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9772 %
Double Excitation Contribution (+/-): 0.1001 % / 0.9226 %
||T1||/||T2|| : 9.8373
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 | | 0.426226 |
| 3 1 | 2 5 | 62 | | 0.892064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021672 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.026742 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041998 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038368 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.034845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9769 %
Double Excitation Contribution (+/-): 0.5043 % / 1.5188 %
||T1||/||T2|| : 6.9591
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 | | -0.892863 |
| 3 1 | 2 4 | 47 | | 0.393200 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028447
*******************************************************************************
--------------------------
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 0.4549172495 12.3789280599
2 0.5053448369 13.7511325161
3 0.5183175174 14.1041371099
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.054156847032743
@@ 4 2 -124.003729259608647
@@ 4 3 -123.990756579088256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.0345 %
Double Excitation Contribution : 72.9655 %
||T1||/||T2|| : 0.6087
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 | | -0.260019 |
| 2 3 | 2 1 | 47 | | 0.107792 |
| 3 2 | 1 1 | 31 | | -0.260019 |
| 3 2 | 2 1 | 32 | | 0.107792 |
| 4 1 | 1 5 | 25 | | -0.327362 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.680660 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.337688 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.337688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.103989
Printed all double excitations greater than 0.170840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0577 %
Double Excitation Contribution : 5.9423 %
||T1||/||T2|| : 3.9785
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 | | -0.630864 |
| 2 3 | 2 1 | 47 | | 0.254809 |
| 3 2 | 1 1 | 31 | | 0.630864 |
| 3 2 | 2 1 | 32 | | -0.254809 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.050902 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.050902 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.050902 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.050902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.193967
Printed all double excitations greater than 0.048754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0671 %
Double Excitation Contribution : 20.9329 %
||T1||/||T2|| : 1.9435
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 | | 0.560352 |
| 2 3 | 2 1 | 47 | | -0.223970 |
| 3 2 | 1 1 | 31 | | 0.560352 |
| 3 2 | 2 1 | 32 | | -0.223970 |
| 4 1 | 1 5 | 25 | | -0.226675 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.323889 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.154532 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.154532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.177839
Printed all double excitations greater than 0.091505
*******************************************************************************
--------------------------
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 0.4509367200 12.2706123436
2 0.4891346463 13.3100307919
3 0.5173840227 14.0787354261
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.058137376486187
@@ 4 2 -124.019939450193917
@@ 4 3 -123.991690073820550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.1709 %
Double Excitation Contribution (+/-): 0.6701 % / 54.1590 %
||T1||/||T2|| : 0.9077
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 | | 0.437322 |
| 2 3 | 2 1 | 47 | | -0.178537 |
| 3 2 | 1 1 | 31 | | -0.437322 |
| 3 2 | 2 1 | 32 | | 0.178537 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.580461 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.294865 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.294865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.134419
Printed all double excitations greater than 0.148093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2050 %
Double Excitation Contribution (+/-): 0.4197 % / 1.3752 %
||T1||/||T2|| : 7.3967
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 | | 0.636458 |
| 2 3 | 2 1 | 47 | | -0.263777 |
| 3 2 | 1 1 | 31 | | 0.636458 |
| 3 2 | 2 1 | 32 | | -0.263777 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.009003 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.009003 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | -0.005704 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.009802 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.014195 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.007417 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.008610 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.005819 |
| 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.005601 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.005584 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.014752 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.008676 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.005584 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.014752 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.008676 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.005819 |
| 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.005601 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | 0.005704 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.007417 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.009802 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.014195 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.008610 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.006588 |
| 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | 0.005582 |
| 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.008687 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.018131 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.018133 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.018406 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.012699 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.010606 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.006675 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.007278 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.007590 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.005642 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.007843 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.006698 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.006265 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.019557 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.010627 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009424 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012529 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.010250 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.012266 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.011744 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.014502 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.005487 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.011660 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.009512 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006781 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.005993 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.008766 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.008023 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.010823 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.005869 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.010461 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.012492 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.019557 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.010627 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012529 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.012266 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.024671 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.012412 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.015478 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.016739 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | -0.005471 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.011744 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.014502 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.005487 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.011660 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.009512 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006781 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.005993 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.008766 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.009945 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.006713 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006282 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.010250 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.006588 |
| 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | -0.006876 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.009945 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.006713 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006282 |
| 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | 0.005582 |
| 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.008687 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.018131 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.018133 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.018406 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.012699 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.010606 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.006675 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.007278 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.007590 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.005642 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.007843 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.006698 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.006265 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009424 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.008023 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.010823 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.005869 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.010461 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.012492 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.024671 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.012412 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.015478 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.016739 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.005471 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.008499 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.007295 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005419 |
| 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | -0.006876 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.008499 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.007295 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.005359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0037 %
Double Excitation Contribution (+/-): 0.4178 % / 7.5785 %
||T1||/||T2|| : 3.3920
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 | | 0.623401 |
| 2 3 | 2 1 | 47 | | -0.251564 |
| 3 2 | 1 1 | 31 | | -0.623401 |
| 3 2 | 2 1 | 32 | | 0.251564 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.197677 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.097099 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.097099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.191837
Printed all double excitations greater than 0.056555
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 : -124.5090740965332117
Iter. 1: Coupled cluster CC3 energy : -124.5203363236051075
Iter. 2: Coupled cluster CC3 energy : -124.5200499347416780
Iter. 3: Coupled cluster CC3 energy : -124.5205461748573867
Iter. 4: Coupled cluster CC3 energy : -124.5206718254871845
Iter. 5: Coupled cluster CC3 energy : -124.5206557931253712
Iter. 6: Coupled cluster CC3 energy : -124.5206555724416404
Iter. 7: Coupled cluster CC3 energy : -124.5206562914212611
Iter. 8: Coupled cluster CC3 energy : -124.5206560923129473
Iter. 9: Coupled cluster CC3 energy : -124.5206561128759404
Iter. 10: Coupled cluster CC3 energy : -124.5206561071531155
CC3 energy converged to within 0.10D-07 is -124.520656107153
Final 2-norm of the CC vector function: 3.30900494D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1475884411
Total RSTAR energy: -124.5090740965
Total CC3 energy: -124.5206561072
+--------------------------------------------+
! 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= 0.454916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3416528583 9.2968471932
2 0.4011860628 10.9168280934
3 0.4258564216 11.5881427070
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.179003248870458
@@ 1 2 -124.119470044396579
@@ 1 3 -124.094799685533744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4958 %
Double Excitation Contribution : 5.5042 %
||T1||/||T2|| : 4.1434
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 | | 0.948514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.095036 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076611 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078732 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.055380 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060688 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.046922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7423 %
Double Excitation Contribution : 9.2577 %
||T1||/||T2|| : 3.1308
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 | | 0.927782 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.063295 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.110813 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.146100 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.061870 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.146100 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.061870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.190517
Printed all double excitations greater than 0.060853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9123 %
Double Excitation Contribution : 77.0877 %
||T1||/||T2|| : 0.5452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | -0.344867 |
| 2 2 | 1 1 | 136 | | -0.211093 |
| 3 3 | 1 1 | 151 | | 0.211093 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.432104 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.422087 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.432104 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.422087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.095734
Printed all double excitations greater than 0.175599
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= 0.425856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341770 9.300037
2 0.401249 10.918537
3 0.426143 11.595939
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= 0.426143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341769 9.300013
2 0.401248 10.918523
3 0.426141 11.595876
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.094515492892782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5072 %
Double Excitation Contribution : 5.4928 %
||T1||/||T2|| : 4.1480
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 | | 0.948550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.094919 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076566 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078724 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.055349 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060563 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194430
Printed all double excitations greater than 0.046874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7556 %
Double Excitation Contribution : 9.2444 %
||T1||/||T2|| : 3.1333
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 | | 0.927793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.063266 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.110762 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.145994 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.061856 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.145994 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.061856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.190531
Printed all double excitations greater than 0.060809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9746 %
Double Excitation Contribution : 77.0254 %
||T1||/||T2|| : 0.5461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | -0.345306 |
| 2 2 | 1 1 | 136 | | -0.211410 |
| 3 3 | 1 1 | 151 | | 0.211410 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.431845 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.422010 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.431845 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.422010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.095864
Printed all double excitations greater than 0.175528
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= 0.401248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341866 9.302650
2 0.401301 10.919946
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.119355451392735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5171 %
Double Excitation Contribution : 5.4829 %
||T1||/||T2|| : 4.1519
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 | | 0.948579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.094834 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076531 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078717 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.055326 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060446 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194440
Printed all double excitations greater than 0.046831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7858 %
Double Excitation Contribution : 9.2142 %
||T1||/||T2|| : 3.1389
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 | | 0.927914 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.063270 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.110744 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.145676 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.061829 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.145676 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.061829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.190563
Printed all double excitations greater than 0.060710
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342087 9.308659
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342086 9.308642
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.178569803923907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5391 %
Double Excitation Contribution : 5.4609 %
||T1||/||T2|| : 4.1608
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 | | 0.948670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.094655 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076470 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078698 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.055278 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060179 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194462
Printed all double excitations greater than 0.046737
--------------------------
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= 0.471651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3078656180 8.3774496170
2 0.3596736246 9.7872171878
3 0.4701465299 12.7933378607
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.212790489134065
@@ 1 2 -124.160982482602464
@@ 1 3 -124.050509577231523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8119 %
Double Excitation Contribution (+/-): 0.2038 % / 0.9843 %
||T1||/||T2|| : 9.1196
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 | | 0.960624 |
| 1 1 | 3 5 | 111 | | -0.236217 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037946 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039347 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027538 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2050 %
Double Excitation Contribution (+/-): 0.0719 % / 0.7232 %
||T1||/||T2|| : 11.1706
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 | | 0.982563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035987 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026039 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.022497 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.028101 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.028101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.017833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5492 %
Double Excitation Contribution (+/-): 1.0634 % / 1.3873 %
||T1||/||T2|| : 6.3090
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 | | 0.628875 |
| 2 2 | 2 1 | 137 | | -0.270975 |
| 3 3 | 1 1 | 151 | | 0.629001 |
| 3 3 | 2 1 | 152 | | -0.271029 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.052546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197534
Printed all double excitations greater than 0.031310
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= 0.470147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307869 8.377554
2 0.359675 9.787254
3 0.470141 12.793193
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.050514884561906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8119 %
Double Excitation Contribution (+/-): 0.2038 % / 0.9843 %
||T1||/||T2|| : 9.1196
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 | | 0.960624 |
| 1 1 | 3 5 | 111 | | -0.236217 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037946 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039347 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027538 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2050 %
Double Excitation Contribution (+/-): 0.0719 % / 0.7232 %
||T1||/||T2|| : 11.1706
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 | | 0.982562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035988 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026039 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.022497 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.028100 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.028100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.017833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5492 %
Double Excitation Contribution (+/-): 1.0634 % / 1.3873 %
||T1||/||T2|| : 6.3090
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 | | 0.628875 |
| 2 2 | 2 1 | 137 | | -0.270975 |
| 3 3 | 1 1 | 151 | | 0.629001 |
| 3 3 | 2 1 | 152 | | -0.271029 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.052546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197534
Printed all double excitations greater than 0.031310
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= 0.359675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308263 8.388264
2 0.359830 9.791486
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= 0.359830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308263 8.388254
2 0.359830 9.791482
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.160825741349925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8220 %
Double Excitation Contribution (+/-): 0.2016 % / 0.9763 %
||T1||/||T2|| : 9.1592
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 | | 0.960585 |
| 1 1 | 3 5 | 111 | | -0.236494 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037848 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039307 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027314 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2095 %
Double Excitation Contribution (+/-): 0.0712 % / 0.7194 %
||T1||/||T2|| : 11.2025
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 | | 0.982535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035919 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026036 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.022467 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.028033 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.028033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017782
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308430 8.392809
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308430 8.392799
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.212226413715001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8255 %
Double Excitation Contribution (+/-): 0.2009 % / 0.9736 %
||T1||/||T2|| : 9.1731
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 | | 0.960591 |
| 1 1 | 3 5 | 111 | | -0.236533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037806 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039275 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027247 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.021675
*******************************************************************************
--------------------------
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= 0.604915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2473108731 6.7296711870
2 0.4238979228 11.5348492418
3 0.5859739359 15.9451619074
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.273345234061651
@@ 2 2 -124.096758184402049
@@ 2 3 -123.934682171232183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2011 %
Double Excitation Contribution : 5.7989 %
||T1||/||T2|| : 4.0305
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 | | 0.933246 |
| 2 1 | 2 5 | 62 | | -0.239348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094794 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.105212 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048689 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062242 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194114
Printed all double excitations greater than 0.048162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2857 %
Double Excitation Contribution : 9.7143 %
||T1||/||T2|| : 3.0486
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 | | 0.230561 |
| 2 1 | 2 5 | 62 | | 0.910395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088493 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.228426 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065887 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.073052 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190038
Printed all double excitations greater than 0.062336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.5098 %
Double Excitation Contribution : 68.4902 %
||T1||/||T2|| : 0.6783
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 | | -0.411084 |
| 2 1 | 1 4 | 46 | | -0.303894 |
| 2 1 | 2 4 | 47 | | 0.126769 |
| 2 1 | 3 5 | 63 | | 0.168056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.631959 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.430035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.112267
Printed all double excitations greater than 0.165518
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= 0.585974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247363 6.731095
2 0.423947 11.536180
3 0.586200 15.951309
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= 0.586200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247363 6.731080
2 0.423946 11.536166
3 0.586197 15.951240
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.934458810928390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2058 %
Double Excitation Contribution : 5.7942 %
||T1||/||T2|| : 4.0322
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 | | 0.933252 |
| 2 1 | 2 5 | 62 | | -0.239406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094721 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.105193 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048679 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062229 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194119
Printed all double excitations greater than 0.048142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2940 %
Double Excitation Contribution : 9.7060 %
||T1||/||T2|| : 3.0501
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 | | 0.230636 |
| 2 1 | 2 5 | 62 | | 0.910422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088398 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.228339 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065885 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.073039 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190046
Printed all double excitations greater than 0.062309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8583 %
Double Excitation Contribution : 68.1417 %
||T1||/||T2|| : 0.6838
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 | | -0.413007 |
| 2 1 | 1 4 | 46 | | -0.306680 |
| 2 1 | 2 4 | 47 | | 0.127832 |
| 2 1 | 3 5 | 63 | | 0.167714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.630105 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.429049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.112886
Printed all double excitations greater than 0.165096
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= 0.423946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247780 6.742432
2 0.424334 11.546715
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= 0.424334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247779 6.742409
2 0.424333 11.546694
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 -124.096322899704774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2495 %
Double Excitation Contribution : 5.7505 %
||T1||/||T2|| : 4.0484
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 | | 0.933334 |
| 2 1 | 2 5 | 62 | | -0.239945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094179 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104992 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048602 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062133 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194164
Printed all double excitations greater than 0.047960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3907 %
Double Excitation Contribution : 9.6093 %
||T1||/||T2|| : 3.0670
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 | | 0.231302 |
| 2 1 | 2 5 | 62 | | 0.910762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087657 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.227192 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065394 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.072934 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190148
Printed all double excitations greater than 0.061998
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248175 6.753193
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248175 6.753172
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 -124.272481576837393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2906 %
Double Excitation Contribution : 5.7094 %
||T1||/||T2|| : 4.0639
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 | | 0.933426 |
| 2 1 | 2 5 | 62 | | -0.240384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093666 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104812 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048494 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062045 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194207
Printed all double excitations greater than 0.047789
*******************************************************************************
--------------------------
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= 0.585949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1458499826 3.9687799128
2 0.4093668349 11.1394382260
3 0.5787711805 15.7491649618
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.374806124579052
@@ 2 2 -124.111289272299999
@@ 2 3 -123.941884926667797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3983 %
Double Excitation Contribution (+/-): 0.0814 % / 0.5204 %
||T1||/||T2|| : 12.8526
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 | | 0.898430 |
| 2 1 | 2 5 | 62 | | -0.426639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027003 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021653 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7670 %
Double Excitation Contribution (+/-): 0.1348 % / 1.0982 %
||T1||/||T2|| : 8.9499
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 | | 0.418902 |
| 2 1 | 2 5 | 62 | | 0.894508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045611 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039324 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035977 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.034540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5163 %
Double Excitation Contribution (+/-): 0.7819 % / 6.7018 %
||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 1 | 1 4 | 46 | | -0.849416 |
| 2 1 | 2 4 | 47 | | 0.383637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.163803 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.100492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.192371
Printed all double excitations greater than 0.054713
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= 0.578771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145859 3.969012
2 0.409378 11.139745
3 0.578795 15.749818
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.941860910446820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3983 %
Double Excitation Contribution (+/-): 0.0814 % / 0.5203 %
||T1||/||T2|| : 12.8529
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 | | 0.898424 |
| 2 1 | 2 5 | 62 | | -0.426653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027001 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021653 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7670 %
Double Excitation Contribution (+/-): 0.1348 % / 1.0982 %
||T1||/||T2|| : 8.9499
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 | | 0.418919 |
| 2 1 | 2 5 | 62 | | 0.894500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045612 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039324 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035977 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.034540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5256 %
Double Excitation Contribution (+/-): 0.7806 % / 6.6938 %
||T1||/||T2|| : 3.5184
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 | | -0.849466 |
| 2 1 | 2 4 | 47 | | 0.383646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.163713 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.100453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.192380
Printed all double excitations greater than 0.054679
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= 0.409378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146113 3.975938
2 0.409789 11.150930
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= 0.409789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146113 3.975927
2 0.409789 11.150915
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.110867495906831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4037 %
Double Excitation Contribution (+/-): 0.0805 % / 0.5157 %
||T1||/||T2|| : 12.9118
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 | | 0.898256 |
| 2 1 | 2 5 | 62 | | -0.427047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026860 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021597 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7816 %
Double Excitation Contribution (+/-): 0.1323 % / 1.0862 %
||T1||/||T2|| : 9.0041
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 | | 0.419535 |
| 2 1 | 2 5 | 62 | | 0.894284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045441 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039275 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035943 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.034012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022076
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146446 3.984986
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146445 3.984978
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 -124.374210844155286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4110 %
Double Excitation Contribution (+/-): 0.0795 % / 0.5095 %
||T1||/||T2|| : 12.9917
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 | | 0.898050 |
| 2 1 | 2 5 | 62 | | -0.427537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026670 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021535 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015349
*******************************************************************************
--------------------------
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= 0.604915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2473108731 6.7296711870
2 0.4238979228 11.5348492418
3 0.5859739359 15.9451619074
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.273345234061651
@@ 3 2 -124.096758184402049
@@ 3 3 -123.934682171232197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2011 %
Double Excitation Contribution : 5.7989 %
||T1||/||T2|| : 4.0305
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 | | 0.933246 |
| 3 1 | 2 5 | 62 | | -0.239348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094794 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.105212 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048689 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062242 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194114
Printed all double excitations greater than 0.048162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2857 %
Double Excitation Contribution : 9.7143 %
||T1||/||T2|| : 3.0486
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 | | 0.230561 |
| 3 1 | 2 5 | 62 | | 0.910395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088493 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.228426 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065887 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.073052 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190038
Printed all double excitations greater than 0.062336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.5098 %
Double Excitation Contribution : 68.4902 %
||T1||/||T2|| : 0.6783
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 | | -0.411084 |
| 3 1 | 1 4 | 46 | | -0.303894 |
| 3 1 | 2 4 | 47 | | 0.126769 |
| 3 1 | 3 5 | 63 | | 0.168056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.631959 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.430035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.112267
Printed all double excitations greater than 0.165518
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= 0.585974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247363 6.731095
2 0.423947 11.536180
3 0.586200 15.951309
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= 0.586200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247363 6.731080
2 0.423946 11.536166
3 0.586197 15.951240
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.934458810928405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2058 %
Double Excitation Contribution : 5.7942 %
||T1||/||T2|| : 4.0322
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 | | 0.933252 |
| 3 1 | 2 5 | 62 | | -0.239406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094721 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.105193 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048679 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062229 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194119
Printed all double excitations greater than 0.048142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2940 %
Double Excitation Contribution : 9.7060 %
||T1||/||T2|| : 3.0501
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 | | 0.230636 |
| 3 1 | 2 5 | 62 | | 0.910422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088398 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.228339 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065885 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.073039 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190046
Printed all double excitations greater than 0.062309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8583 %
Double Excitation Contribution : 68.1417 %
||T1||/||T2|| : 0.6838
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 | | -0.413007 |
| 3 1 | 1 4 | 46 | | -0.306680 |
| 3 1 | 2 4 | 47 | | 0.127832 |
| 3 1 | 3 5 | 63 | | 0.167714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.630105 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.429049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.112886
Printed all double excitations greater than 0.165096
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= 0.423946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247780 6.742432
2 0.424334 11.546715
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= 0.424334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247779 6.742409
2 0.424333 11.546694
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 -124.096322899704774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2495 %
Double Excitation Contribution : 5.7505 %
||T1||/||T2|| : 4.0484
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 | | 0.933334 |
| 3 1 | 2 5 | 62 | | -0.239945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094179 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104992 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048602 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062133 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194164
Printed all double excitations greater than 0.047960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3907 %
Double Excitation Contribution : 9.6093 %
||T1||/||T2|| : 3.0670
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 | | 0.231302 |
| 3 1 | 2 5 | 62 | | 0.910762 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087657 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.227192 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065394 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.072934 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190148
Printed all double excitations greater than 0.061998
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248175 6.753193
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248175 6.753172
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 -124.272481576837407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2906 %
Double Excitation Contribution : 5.7094 %
||T1||/||T2|| : 4.0639
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 | | 0.933426 |
| 3 1 | 2 5 | 62 | | -0.240384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093666 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104812 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048494 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062045 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194207
Printed all double excitations greater than 0.047789
*******************************************************************************
--------------------------
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= 0.585949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1458499826 3.9687799128
2 0.4093668349 11.1394382260
3 0.5787711805 15.7491649618
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.374806124579067
@@ 3 2 -124.111289272299999
@@ 3 3 -123.941884926667811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3983 %
Double Excitation Contribution (+/-): 0.0814 % / 0.5204 %
||T1||/||T2|| : 12.8526
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 | | 0.898430 |
| 3 1 | 2 5 | 62 | | -0.426639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027003 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021653 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7670 %
Double Excitation Contribution (+/-): 0.1348 % / 1.0982 %
||T1||/||T2|| : 8.9499
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 | | 0.418902 |
| 3 1 | 2 5 | 62 | | 0.894508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.034540 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045611 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039324 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5163 %
Double Excitation Contribution (+/-): 0.7819 % / 6.7018 %
||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 | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.849416 |
| 3 1 | 2 4 | 47 | | 0.383637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.163803 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.100492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.192371
Printed all double excitations greater than 0.054713
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= 0.578771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145859 3.969012
2 0.409378 11.139745
3 0.578795 15.749818
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.941860910446835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3983 %
Double Excitation Contribution (+/-): 0.0814 % / 0.5203 %
||T1||/||T2|| : 12.8529
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 | | 0.898424 |
| 3 1 | 2 5 | 62 | | -0.426653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027001 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021653 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7670 %
Double Excitation Contribution (+/-): 0.1348 % / 1.0982 %
||T1||/||T2|| : 8.9499
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 | | 0.418919 |
| 3 1 | 2 5 | 62 | | 0.894500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.034540 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045612 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039324 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5256 %
Double Excitation Contribution (+/-): 0.7806 % / 6.6938 %
||T1||/||T2|| : 3.5184
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 | | -0.849466 |
| 3 1 | 2 4 | 47 | | 0.383646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.163713 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.100453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.192380
Printed all double excitations greater than 0.054679
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= 0.409378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146113 3.975938
2 0.409789 11.150930
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= 0.409789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146113 3.975927
2 0.409789 11.150915
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.110867495906831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4037 %
Double Excitation Contribution (+/-): 0.0805 % / 0.5157 %
||T1||/||T2|| : 12.9118
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 | | 0.898256 |
| 3 1 | 2 5 | 62 | | -0.427047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026860 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021597 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7816 %
Double Excitation Contribution (+/-): 0.1323 % / 1.0862 %
||T1||/||T2|| : 9.0041
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 | | 0.419535 |
| 3 1 | 2 5 | 62 | | 0.894284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.034012 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045441 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039275 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022076
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146446 3.984986
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146445 3.984978
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 -124.374210844155300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4110 %
Double Excitation Contribution (+/-): 0.0795 % / 0.5095 %
||T1||/||T2|| : 12.9917
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 | | 0.898050 |
| 3 1 | 2 5 | 62 | | -0.427537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026670 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021535 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015349
*******************************************************************************
--------------------------
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= 0.518318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4252097229 11.5705451386
2 0.5007356167 13.6257092532
3 0.5097385353 13.8706911297
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.095446384293069
@@ 4 2 -124.019920490470412
@@ 4 3 -124.010917571890275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4283 %
Double Excitation Contribution : 83.5717 %
||T1||/||T2|| : 0.4434
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 | | -0.178512 |
| 3 2 | 1 1 | 31 | | -0.178512 |
| 4 1 | 1 5 | 25 | | -0.292322 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.735458 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.358897 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.358897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.081064
Printed all double excitations greater than 0.182835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2675 %
Double Excitation Contribution : 8.7325 %
||T1||/||T2|| : 3.2329
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 | | -0.619530 |
| 2 3 | 2 1 | 47 | | 0.255877 |
| 3 2 | 1 1 | 31 | | 0.619530 |
| 3 2 | 2 1 | 32 | | -0.255877 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.068659 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.068659 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068659 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.068659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191068
Printed all double excitations greater than 0.059102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1013 %
Double Excitation Contribution : 15.8987 %
||T1||/||T2|| : 2.3000
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 | | 0.588844 |
| 2 3 | 2 1 | 47 | | -0.242013 |
| 3 2 | 1 1 | 31 | | 0.588844 |
| 3 2 | 2 1 | 32 | | -0.242013 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.224793 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.103382 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.103382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.183413
Printed all double excitations greater than 0.079746
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= 0.509739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425299 11.572979
2 0.500758 13.626314
3 0.509763 13.871351
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.010893306824329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4426 %
Double Excitation Contribution : 83.5574 %
||T1||/||T2|| : 0.4436
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 | | -0.178640 |
| 3 2 | 1 1 | 31 | | -0.178640 |
| 4 1 | 1 5 | 25 | | -0.292382 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.735375 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.358886 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.358886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.081099
Printed all double excitations greater than 0.182819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2769 %
Double Excitation Contribution : 8.7231 %
||T1||/||T2|| : 3.2348
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 | | -0.619567 |
| 2 3 | 2 1 | 47 | | 0.255882 |
| 3 2 | 1 1 | 31 | | 0.619567 |
| 3 2 | 2 1 | 32 | | -0.255882 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.068593 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.068593 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068593 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.068593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191078
Printed all double excitations greater than 0.059070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1002 %
Double Excitation Contribution : 15.8998 %
||T1||/||T2|| : 2.2999
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 | | 0.588835 |
| 2 3 | 2 1 | 47 | | -0.242004 |
| 3 2 | 1 1 | 31 | | 0.588835 |
| 3 2 | 2 1 | 32 | | -0.242004 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.224944 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.103467 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.103467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.183412
Printed all double excitations greater than 0.079749
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= 0.500758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425392 11.575502
2 0.500777 13.626846
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.019878716974475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4590 %
Double Excitation Contribution : 83.5410 %
||T1||/||T2|| : 0.4439
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 | | -0.178707 |
| 3 2 | 1 1 | 31 | | -0.178707 |
| 4 1 | 1 5 | 25 | | -0.292564 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.735270 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.358890 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.358890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.081139
Printed all double excitations greater than 0.182802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2886 %
Double Excitation Contribution : 8.7114 %
||T1||/||T2|| : 3.2372
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 | | -0.619611 |
| 2 3 | 2 1 | 47 | | 0.255887 |
| 3 2 | 1 1 | 31 | | 0.619611 |
| 3 2 | 2 1 | 32 | | -0.255887 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.068509 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.068509 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068509 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.068509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059030
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426149 11.596094
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.426149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426141 11.595896
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.094514762235619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6162 %
Double Excitation Contribution : 83.3838 %
||T1||/||T2|| : 0.4464
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 | | -0.179837 |
| 3 2 | 1 1 | 31 | | -0.179837 |
| 4 1 | 1 5 | 25 | | -0.293590 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.734313 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.358808 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.358808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.081526
Printed all double excitations greater than 0.182629
*******************************************************************************
--------------------------
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= 0.517384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4157818501 11.3139996708
2 0.4861921100 13.2299603038
3 0.5076542318 13.8139743481
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.104874257044983
@@ 4 2 -124.034463997199751
@@ 4 3 -124.013001875324591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3815 %
Double Excitation Contribution (+/-): 1.1141 % / 76.5044 %
||T1||/||T2|| : 0.5370
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 | | 0.307438 |
| 2 3 | 2 1 | 47 | | -0.126792 |
| 3 2 | 1 1 | 31 | | -0.307438 |
| 3 2 | 2 1 | 32 | | 0.126792 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.692836 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.349139 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.349139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.094618
Printed all double excitations greater than 0.176203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3468 %
Double Excitation Contribution (+/-): 0.6040 % / 2.0492 %
||T1||/||T2|| : 6.0572
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 | | 0.631866 |
| 2 3 | 2 1 | 47 | | -0.265944 |
| 3 2 | 1 1 | 31 | | 0.631866 |
| 3 2 | 2 1 | 32 | | -0.265944 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.033787 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197329
Printed all double excitations greater than 0.032577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8979 %
Double Excitation Contribution (+/-): 0.6166 % / 4.4856 %
||T1||/||T2|| : 4.3127
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 | | 0.631444 |
| 2 3 | 2 1 | 47 | | -0.260378 |
| 3 2 | 1 1 | 31 | | -0.631444 |
| 3 2 | 2 1 | 32 | | 0.260378 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.116018 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.055931 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.055931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194831
Printed all double excitations greater than 0.045176
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= 0.507654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415899 11.317193
2 0.486208 13.230393
3 0.507678 13.814633
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.012977654945331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.4217 %
Double Excitation Contribution (+/-): 1.1131 % / 76.4652 %
||T1||/||T2|| : 0.5376
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 | | 0.307712 |
| 2 3 | 2 1 | 47 | | -0.126912 |
| 3 2 | 1 1 | 31 | | -0.307712 |
| 3 2 | 2 1 | 32 | | 0.126912 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.692641 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.349071 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.349071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.094703
Printed all double excitations greater than 0.176157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3500 %
Double Excitation Contribution (+/-): 0.6034 % / 2.0466 %
||T1||/||T2|| : 6.0610
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 | | 0.631881 |
| 2 3 | 2 1 | 47 | | -0.265945 |
| 3 2 | 1 1 | 31 | | 0.631881 |
| 3 2 | 2 1 | 32 | | -0.265945 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.033747 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197332
Printed all double excitations greater than 0.032558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8970 %
Double Excitation Contribution (+/-): 0.6159 % / 4.4871 %
||T1||/||T2|| : 4.3123
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 | | 0.631445 |
| 2 3 | 2 1 | 47 | | -0.260375 |
| 3 2 | 1 1 | 31 | | -0.631445 |
| 3 2 | 2 1 | 32 | | 0.260375 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.116144 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.055995 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.055995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194830
Printed all double excitations greater than 0.045180
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= 0.486208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416149 11.323991
2 0.486234 13.231106
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.034421898261314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.4950 %
Double Excitation Contribution (+/-): 1.1078 % / 76.3972 %
||T1||/||T2|| : 0.5387
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 | | 0.308211 |
| 2 3 | 2 1 | 47 | | -0.127129 |
| 3 2 | 1 1 | 31 | | -0.308211 |
| 3 2 | 2 1 | 32 | | 0.127129 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.692287 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.348996 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.348996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.094858
Printed all double excitations greater than 0.176074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3588 %
Double Excitation Contribution (+/-): 0.6018 % / 2.0395 %
||T1||/||T2|| : 6.0713
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 | | 0.631917 |
| 2 3 | 2 1 | 47 | | -0.265938 |
| 3 2 | 1 1 | 31 | | 0.631917 |
| 3 2 | 2 1 | 32 | | -0.265938 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.033643 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197341
Printed all double excitations greater than 0.032504
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416958 11.346006
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416951 11.345822
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.103704814138737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7998 %
Double Excitation Contribution (+/-): 1.0952 % / 76.1049 %
||T1||/||T2|| : 0.5434
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 | | 0.310278 |
| 2 3 | 2 1 | 47 | | -0.128026 |
| 3 2 | 1 1 | 31 | | -0.310278 |
| 3 2 | 2 1 | 32 | | 0.128026 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.690816 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.348530 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.348530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.095498
Printed all double excitations greater than 0.175727
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1475884411
Total MP2 energy: -124.4967023348
Total CC2 energy: -124.5011228777
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3458138 | 9.41007 | 75897.362 | 97.32 |
| ^1A1 | 2 | 0.4096928 | 11.14831 | 89917.167 | 97.65 |
| ^1A1 | 3 | 0.5015309 | 13.64735 | 110073.311 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3089039 | 8.40570 | 67796.560 | 99.44 |
| ^3A1 | 2 | 0.3554450 | 9.67215 | 78011.169 | 99.67 |
| ^3A1 | 3 | 0.4702027 | 12.79487 | 103197.559 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2505598 | 6.81808 | 54991.517 | 97.19 |
| ^1B1 | 2 | 0.4308301 | 11.72348 | 94556.274 | 96.93 |
| ^1B1 | 3 | 0.5984724 | 16.28526 | 131349.504 | 94.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1408381 | 3.83240 | 30910.397 | 99.70 |
| ^3B1 | 2 | 0.4099785 | 11.15608 | 89979.873 | 99.49 |
| ^3B1 | 3 | 0.5766677 | 15.69193 | 126563.939 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2505598 | 6.81808 | 54991.517 | 97.19 |
| ^1B2 | 2 | 0.4308301 | 11.72348 | 94556.274 | 96.93 |
| ^1B2 | 3 | 0.5984724 | 16.28526 | 131349.504 | 94.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1408381 | 3.83240 | 30910.397 | 99.70 |
| ^3B2 | 2 | 0.4099785 | 11.15608 | 89979.873 | 99.49 |
| ^3B2 | 3 | 0.5766677 | 15.69193 | 126563.939 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5006024 | 13.62208 | 109869.532 | 94.65 |
| ^1A2 | 2 | 0.5015304 | 13.64734 | 110073.200 | 94.07 |
| ^1A2 | 3 | 0.6226967 | 16.94444 | 136666.126 | 93.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4858138 | 13.21967 | 106623.809 | 98.34 |
| ^3A2 | 2 | 0.4997563 | 13.59906 | 109683.834 | 98.09 |
| ^3A2 | 3 | 0.6073803 | 16.52766 | 133304.570 | 99.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1553090488
2 ^1A1 -124.0914301172
3 ^1A1 -123.9995919644
1 ^3A1 -124.1922190206
2 ^3A1 -124.1456778353
3 ^3A1 -124.0309201975
1 ^1B1 -124.2505630894
2 ^1B1 -124.0702927870
3 ^1B1 -123.9026504983
1 ^3B1 -124.3602847464
2 ^3B1 -124.0911444048
3 ^3B1 -123.9244551356
1 ^1B2 -124.2505630894
2 ^1B2 -124.0702927870
3 ^1B2 -123.9026504983
1 ^3B2 -124.3602847464
2 ^3B2 -124.0911444048
3 ^3B2 -123.9244551356
1 ^1A2 -124.0005204529
2 ^1A2 -123.9995924717
3 ^1A2 -123.8784261864
1 ^3A2 -124.0153090531
2 ^3A2 -124.0013665519
3 ^3A2 -123.8937425611
Total SCF energy: -124.1475884411
Total RSTAR energy: -124.5011228777
Total CCSD energy: -124.5090740965
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3477522 | 9.46282 | 76322.777 | 95.46 |
| ^1A1 | 2 | 0.4049597 | 11.01951 | 88878.388 | 92.94 |
| ^1A1 | 3 | 0.4549165 | 12.37891 | 99842.624 | 35.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3134107 | 8.52834 | 68785.703 | 99.04 |
| ^3A1 | 2 | 0.3611248 | 9.82671 | 79257.733 | 99.33 |
| ^3A1 | 3 | 0.4716507 | 12.83427 | 103515.369 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2502454 | 6.80952 | 54922.515 | 94.94 |
| ^1B1 | 2 | 0.4275617 | 11.63455 | 93838.946 | 91.90 |
| ^1B1 | 3 | 0.6049153 | 16.46058 | 132763.571 | 80.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1461428 | 3.97675 | 32074.630 | 99.50 |
| ^3B1 | 2 | 0.4126637 | 11.22915 | 90569.220 | 98.98 |
| ^3B1 | 3 | 0.5859488 | 15.94448 | 128600.898 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2502454 | 6.80952 | 54922.515 | 94.94 |
| ^1B2 | 2 | 0.4275617 | 11.63455 | 93838.946 | 91.90 |
| ^1B2 | 3 | 0.6049153 | 16.46058 | 132763.571 | 80.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1461428 | 3.97675 | 32074.630 | 99.50 |
| ^3B2 | 2 | 0.4126637 | 11.22915 | 90569.220 | 98.98 |
| ^3B2 | 3 | 0.5859488 | 15.94448 | 128600.898 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4549172 | 12.37893 | 99842.795 | 27.03 |
| ^1A2 | 2 | 0.5053448 | 13.75113 | 110910.371 | 94.06 |
| ^1A2 | 3 | 0.5183175 | 14.10414 | 113757.545 | 79.07 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4509367 | 12.27061 | 98969.169 | 45.17 |
| ^3A2 | 2 | 0.4891346 | 13.31003 | 107352.645 | 98.21 |
| ^3A2 | 3 | 0.5173840 | 14.07874 | 113552.667 | 92.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1613219343
2 ^1A1 -124.1041143615
3 ^1A1 -124.0541576245
1 ^3A1 -124.1956633701
2 ^3A1 -124.1479492911
3 ^3A1 -124.0374233681
1 ^1B1 -124.2588287020
2 ^1B1 -124.0815123933
3 ^1B1 -123.9041587509
1 ^3B1 -124.3629313256
2 ^3B1 -124.0964103646
3 ^3B1 -123.9231252882
1 ^1B2 -124.2588287020
2 ^1B2 -124.0815123933
3 ^1B2 -123.9041587509
1 ^3B2 -124.3629313256
2 ^3B2 -124.0964103646
3 ^3B2 -123.9231252882
1 ^1A2 -124.0541568470
2 ^1A2 -124.0037292596
3 ^1A2 -123.9907565791
1 ^3A2 -124.0581373765
2 ^3A2 -124.0199394502
3 ^3A2 -123.9916900738
Total SCF energy: -124.1475884411
Total RSTAR energy: -124.5090740965
Total CC3 energy: -124.5206561072
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3420863 | 9.30864 | 75079.265 | 94.54 |
| ^1A1 | 2 | 0.4013007 | 10.91995 | 88075.313 | 90.79 |
| ^1A1 | 3 | 0.4261406 | 11.59588 | 93527.053 | 22.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3084297 | 8.39280 | 67692.493 | 98.83 |
| ^3A1 | 2 | 0.3598304 | 9.79148 | 78973.636 | 99.21 |
| ^3A1 | 3 | 0.4701412 | 12.79319 | 103184.071 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2481745 | 6.75317 | 54468.013 | 94.29 |
| ^1B1 | 2 | 0.4243332 | 11.54669 | 93130.373 | 90.39 |
| ^1B1 | 3 | 0.5861973 | 15.95124 | 128655.434 | 31.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1464453 | 3.98498 | 32141.020 | 99.41 |
| ^3B1 | 2 | 0.4097886 | 11.15092 | 89938.204 | 98.78 |
| ^3B1 | 3 | 0.5787952 | 15.74982 | 127030.861 | 92.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2481745 | 6.75317 | 54468.013 | 94.29 |
| ^1B2 | 2 | 0.4243332 | 11.54669 | 93130.373 | 90.39 |
| ^1B2 | 3 | 0.5861973 | 15.95124 | 128655.434 | 31.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1464453 | 3.98498 | 32141.020 | 99.41 |
| ^3B2 | 2 | 0.4097886 | 11.15092 | 89938.204 | 98.78 |
| ^3B2 | 3 | 0.5787952 | 15.74982 | 127030.861 | 92.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4261413 | 11.59590 | 93527.214 | 16.62 |
| ^1A2 | 2 | 0.5007774 | 13.62685 | 109907.932 | 91.29 |
| ^1A2 | 3 | 0.5097628 | 13.87135 | 111880.002 | 84.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4169513 | 11.34582 | 91510.230 | 22.80 |
| ^3A2 | 2 | 0.4862342 | 13.23111 | 106716.073 | 97.36 |
| ^3A2 | 3 | 0.5076785 | 13.81463 | 111422.540 | 94.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1785698039
2 ^1A1 -124.1193554514
3 ^1A1 -124.0945154929
1 ^3A1 -124.2122264137
2 ^3A1 -124.1608257413
3 ^3A1 -124.0505148846
1 ^1B1 -124.2724815768
2 ^1B1 -124.0963228997
3 ^1B1 -123.9344588109
1 ^3B1 -124.3742108442
2 ^3B1 -124.1108674959
3 ^3B1 -123.9418609104
1 ^1B2 -124.2724815768
2 ^1B2 -124.0963228997
3 ^1B2 -123.9344588109
1 ^3B2 -124.3742108442
2 ^3B2 -124.1108674959
3 ^3B2 -123.9418609104
1 ^1A2 -124.0945147622
2 ^1A2 -124.0198787170
3 ^1A2 -124.0108933068
1 ^3A2 -124.1037048141
2 ^3A2 -124.0344218983
3 ^3A2 -124.0129776549
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 27127.782 2753.554
Date and time (Linux) : Wed Oct 9 16:27:35 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 32 minutes 9 seconds
Total wall time used in DALTON: 45 minutes 54 seconds
Date and time (Linux) : Wed Oct 9 16:27:35 2019
Host name : nazare078.cluster
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