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BSE-PES/Data/diatomics/BF/TZ/bf_bf-12.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 15:39:58 2019
Host name : nazare065.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 1.200
*******************************************************************
*********** 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 0.44025908 Isotope 1
5 : 0.00000000 0.00000000 -0.75974092 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 -0.7597409172
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4402590828
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.810664 0.000000 1.000000 0.000000
IC 2.810664 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179807.69 MHz ( 5.997739 cm-1)
@ Nuclear repulsion energy : 37.500000000000 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 0.16362716 0.41589873 1.38728882
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: 0.67 seconds
Total wall time used in HERMIT: 0.20 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.396559 -7.903953 -1.761153 -0.722407 -0.299380
-0.101648
Huckel EWMO eigenvalues for symmetry : 2
-0.858140 -0.181760
Huckel EWMO eigenvalues for symmetry : 3
-0.858140 -0.181760
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:39:59 2019
Host name : nazare065.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 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -120.773396835 6.34D+00 -1.21D+02 5 1 1 0
Virial theorem: -V/T = 1.942743
@ MULPOP B -0.23; F 0.23;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -121.782294727 1.92D+00 -1.01D+00 5 1 1 0
Virial theorem: -V/T = 1.903481
@ MULPOP B -0.91; F 0.91;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -121.872704593 3.95D-01 -9.04D-02 5 1 1 0
Virial theorem: -V/T = 1.929075
@ MULPOP B -1.04; F 1.04;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -121.880382632 8.64D-02 -7.68D-03 5 1 1 0
Virial theorem: -V/T = 1.925696
@ MULPOP B -1.01; F 1.01;
-----------------------------------------------------------------------------
@ 5 -121.881066916 1.89D-02 -6.84D-04 5 1 1 0
Virial theorem: -V/T = 1.926003
@ MULPOP B -1.03; F 1.03;
-----------------------------------------------------------------------------
@ 6 -121.881129505 4.65D-03 -6.26D-05 5 1 1 0
Virial theorem: -V/T = 1.925973
@ MULPOP B -1.04; F 1.04;
-----------------------------------------------------------------------------
@ 7 -121.881132948 8.41D-04 -3.44D-06 5 1 1 0
Virial theorem: -V/T = 1.925996
@ MULPOP B -1.04; F 1.04;
-----------------------------------------------------------------------------
@ 8 -121.881133086 1.07D-04 -1.37D-07 5 1 1 0
Virial theorem: -V/T = 1.925991
@ MULPOP B -1.04; F 1.04;
-----------------------------------------------------------------------------
@ 9 -121.881133087 1.22D-05 -1.53D-09 5 1 1 0
Virial theorem: -V/T = 1.925991
@ MULPOP B -1.04; F 1.04;
-----------------------------------------------------------------------------
@ 10 -121.881133087 1.30D-06 -1.47D-11 5 1 1 0
Virial theorem: -V/T = 1.925991
@ MULPOP B -1.04; F 1.04;
-----------------------------------------------------------------------------
@ 11 -121.881133087 3.05D-07 -1.71D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -121.881133087299 3.05D-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 -26.51357610 -7.84802517 -1.89099591 -0.94069236 -0.34373043
0.13990736 0.24666826 0.54811948 0.55679792 0.73596537
0.94376487 0.98096797 1.69350642 1.73761119 2.03311091
2.03902661 2.40197135 2.85535412 3.19193500 3.21272685
3.87584459 4.80203861 6.71478293 7.17506851 7.38713442
2 B1 -1.15422722 0.14817317 0.46010904 0.66506526 0.91215285
1.30206612 1.93488256 2.14675470 2.33819294 2.93414143
3.61291059 6.26578631 7.26059953 8.28783238 8.98483523
10.84892363
3 B2 -1.15422722 0.14817317 0.46010904 0.66506526 0.91215285
1.30206612 1.93488256 2.14675470 2.33819294 2.93414143
3.61291059 6.26578631 7.26059953 8.28783238 8.98483523
10.84892363
4 A2 0.54811948 1.73761119 2.03311091 3.21272685 7.38713442
9.27208411
E(LUMO) : 0.13990736 au (symmetry 1)
- E(HOMO) : -0.34373043 au (symmetry 1)
------------------------------------------
gap : 0.48363779 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.394 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -121.881133087299
@ Nuclear repulsion: 37.500000000000
@ Electronic energy: -159.381133087299
@ Final gradient norm: 0.000000305149
Date and time (Linux) : Wed Oct 9 15:39:59 2019
Host name : nazare065.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 -0.0034 -0.9962 0.0599 -0.0166 -0.0027 -0.0263 -0.1042
2 B :s -0.0110 -0.0776 -0.8678 0.8624 -0.6636 -0.0089 -0.0951
3 B :s 0.0005 -0.0167 0.0939 -0.1200 0.0255 0.7870 0.4062
4 B :s 0.0055 0.0371 0.3324 -0.3735 -0.3297 -2.9105 -3.2635
5 B :pz 0.0051 -0.1340 -0.7518 1.0265 0.6553 -0.3392 -0.3432
6 B :pz -0.0076 0.0850 0.3168 -0.4273 -0.2198 0.7229 -0.6813
7 B :pz -0.0016 0.0459 0.2682 -0.3695 -0.0975 -0.8832 1.2045
8 B :dxx -0.0004 -0.0003 0.0055 0.0052 0.0008 0.0649 0.1198
9 B :dyy -0.0004 -0.0003 0.0055 0.0052 0.0008 0.0649 0.1198
10 B :dzz 0.0009 -0.0156 -0.0492 0.0672 0.0304 0.0648 0.0953
11 B :dxx -0.0003 0.0005 0.0256 -0.0220 0.0041 0.4921 0.6269
12 B :dyy -0.0003 0.0005 0.0256 -0.0220 0.0041 0.4921 0.6269
13 B :dzz -0.0006 -0.0005 0.0040 0.0082 0.0307 0.4204 0.7168
14 B :fxxz 0.0001 -0.0059 -0.0203 0.0304 0.0087 -0.0669 0.0450
15 B :fyyz 0.0001 -0.0059 -0.0203 0.0304 0.0087 -0.0669 0.0450
16 B :fzzz 0.0006 -0.0071 -0.0255 0.0346 0.0136 -0.0785 0.0623
17 F :s -0.9947 0.0376 0.0389 -0.0426 -0.0093 -0.0091 0.0139
18 F :s 0.0108 -0.0015 -0.9088 -0.1806 0.1552 0.0948 -0.0665
19 F :s -0.0107 0.0040 0.0161 -0.0204 -0.0088 -0.0309 0.0534
20 F :s 0.0139 0.0412 0.5726 -0.6937 0.0442 0.4651 0.1442
21 F :pz 0.0110 0.1076 0.2320 -1.1685 -0.0192 0.1425 0.0299
22 F :pz -0.0075 -0.0634 -0.0790 0.1448 0.0293 0.1170 -0.1547
23 F :pz -0.0059 -0.0524 -0.1846 0.2806 0.0891 0.0649 -0.4794
26 F :dzz -0.0020 -0.0109 -0.0105 0.0148 0.0083 0.0004 -0.0017
27 F :dxx -0.0033 0.0107 0.0106 -0.0271 -0.0169 -0.0085 0.0337
28 F :dyy -0.0033 0.0107 0.0106 -0.0271 -0.0169 -0.0085 0.0337
29 F :dzz -0.0029 0.0044 -0.0102 -0.0028 0.0039 -0.0469 0.0741
32 F :fzzz 0.0003 0.0047 0.0078 -0.0121 -0.0030 -0.0032 0.0028
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 -0.0578 0.0709 -0.3764 -0.1633 -0.0716 -0.0000
2 B :s -0.0000 -0.5765 0.7031 -1.7880 -1.2032 0.2989 -0.0000
3 B :s 0.0000 1.2823 -1.9699 0.7905 -0.8444 4.3767 0.0000
4 B :s 0.0000 -1.1101 3.7820 -1.0177 -0.4115 -2.1017 -0.0000
5 B :pz 0.0000 -0.2699 0.1502 1.9714 0.1700 -0.8655 0.0000
6 B :pz -0.0000 1.9248 -3.8648 -7.0054 0.5776 7.1691 -0.0000
7 B :pz -0.0000 -0.5205 0.2719 -0.3959 0.8772 -0.2676 -0.0000
8 B :dxx -0.0222 0.0002 -0.2491 0.1978 -0.0130 -0.0090 0.2966
9 B :dyy 0.0222 0.0002 -0.2491 0.1978 -0.0130 -0.0090 -0.2966
10 B :dzz 0.0000 -0.0070 -0.3456 0.0192 0.2310 0.5687 0.0000
11 B :dxx 0.5068 0.6843 -1.0010 0.8113 0.2968 0.8770 -0.2019
12 B :dyy -0.5068 0.6843 -1.0010 0.8113 0.2968 0.8770 0.2019
13 B :dzz -0.0000 -0.2629 -2.2632 -0.8668 1.3485 1.0282 0.0000
14 B :fxxz 0.0246 -0.1471 0.1850 0.4091 0.0367 -0.6005 0.3861
15 B :fyyz -0.0246 -0.1471 0.1850 0.4091 0.0367 -0.6005 -0.3861
16 B :fzzz 0.0000 -0.2391 0.1125 0.3139 0.1770 -0.6998 0.0000
17 F :s -0.0000 -0.0765 0.0600 0.1542 -0.0516 -0.1936 -0.0000
18 F :s -0.0000 -0.4163 0.4010 0.6749 0.0829 -0.2685 -0.0000
19 F :s -0.0000 0.0868 0.0685 0.2131 0.4744 0.5092 0.0000
20 F :s 0.0000 -0.1700 3.4741 1.5982 -3.2530 -7.6334 -0.0000
21 F :pz -0.0000 0.0662 0.3034 -0.0719 0.3342 -0.5051 -0.0000
22 F :pz 0.0000 0.6018 -0.1659 -0.6279 -0.0089 1.7947 0.0000
23 F :pz 0.0000 0.3980 0.6951 3.2895 -3.0412 0.6105 0.0000
24 F :dxx 0.0076 0.0134 0.0074 0.0003 0.0535 0.0543 0.0235
25 F :dyy -0.0076 0.0134 0.0074 0.0003 0.0535 0.0543 -0.0235
26 F :dzz -0.0000 0.0128 -0.0113 0.0163 0.0322 0.0831 0.0000
27 F :dxx 0.0104 0.1062 0.0245 0.1115 0.3144 0.5112 0.0463
28 F :dyy -0.0104 0.1062 0.0245 0.1115 0.3144 0.5112 -0.0463
29 F :dzz -0.0000 -0.0426 -0.0099 0.0895 0.5352 0.2381 -0.0000
30 F :fxxz -0.0047 -0.0185 -0.0074 0.0200 -0.0126 -0.0387 0.0134
31 F :fyyz 0.0047 -0.0185 -0.0074 0.0200 -0.0126 -0.0387 -0.0134
32 F :fzzz -0.0000 -0.0168 0.0162 0.0444 -0.0185 -0.0547 0.0000
Orbital 15
8 B :dxx 0.4113
9 B :dyy -0.4113
11 B :dxx -0.2501
12 B :dyy 0.2501
14 B :fxxz -0.3572
15 B :fyyz 0.3572
27 F :dxx 0.1448
28 F :dyy -0.1448
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px 0.7541 -0.1819 -0.4102 0.5369 1.7859 -1.8965 0.0000
2 B :px -0.4069 0.7868 -1.6716 -4.8157 0.1111 7.1658 -0.0000
3 B :px -0.2503 -1.2017 0.8198 0.5479 0.0482 0.1828 -0.0000
4 B :dxz 0.0840 0.0861 -0.1321 -0.2475 0.0666 0.9139 -0.0000
5 B :dxz 0.0032 -0.0241 0.5639 -1.8512 1.8405 1.2032 -0.0000
6 B :fxxx 0.0081 -0.0676 0.1054 0.2490 0.1848 -0.4312 -0.2043
7 B :fxyy 0.0081 -0.0676 0.1054 0.2490 0.1848 -0.4312 0.6130
8 B :fxzz 0.0292 -0.0446 0.1215 0.0441 0.2565 -0.1343 -0.0000
9 F :px 0.9958 0.2630 0.2354 0.2971 -0.0894 0.5873 -0.0000
10 F :px -0.1896 -0.1716 0.1425 0.6161 0.7600 -0.3389 0.0000
11 F :px -0.1613 0.0300 0.2111 2.3064 -4.0692 -4.1222 0.0000
12 F :dxz -0.0328 -0.0066 0.0139 -0.0016 -0.0359 -0.0142 -0.0000
13 F :dxz -0.0190 0.0394 -0.0684 -0.2031 -0.0762 0.5841 -0.0000
14 F :fxxx 0.0088 0.0088 -0.0024 -0.0255 -0.0561 -0.0074 0.0010
15 F :fxyy 0.0088 0.0088 -0.0024 -0.0255 -0.0561 -0.0074 -0.0030
16 F :fxzz 0.0240 0.0094 0.0069 -0.0110 -0.0473 -0.0406 0.0000
Orbital 8 9 10 11
1 B :px -0.5497 0.5612 0.4572 4.5053
2 B :px -1.6078 4.4741 -0.7312 0.5176
3 B :px 0.1007 -0.9004 -0.0071 -1.4765
4 B :dxz 0.3036 0.3448 1.3597 1.4432
5 B :dxz -1.4989 0.0391 0.3648 0.9755
6 B :fxxx 0.1255 -0.7947 0.0668 -0.1566
7 B :fxyy 0.1255 -0.7947 0.0668 -0.1566
8 B :fxzz -0.7905 -0.5508 1.0878 0.3116
9 F :px -0.3703 0.3677 -0.1498 -2.2415
10 F :px 0.6110 -1.2974 -1.6502 2.0273
11 F :px 2.8118 -0.0191 -0.7628 -2.7980
12 F :dxz -0.0234 -0.0489 -0.0061 0.0013
13 F :dxz -0.1211 0.0171 -0.6887 1.3547
14 F :fxxx -0.0180 0.0616 0.0327 -0.2206
15 F :fxyy -0.0180 0.0616 0.0327 -0.2206
16 F :fxzz -0.0269 0.0673 0.0274 -0.2649
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py 0.7541 -0.1819 -0.4102 0.5369 1.7859 -1.8965 0.0000
2 B :py -0.4069 0.7868 -1.6716 -4.8157 0.1111 7.1658 -0.0000
3 B :py -0.2503 -1.2017 0.8198 0.5479 0.0482 0.1828 -0.0000
4 B :dyz 0.0840 0.0861 -0.1321 -0.2475 0.0666 0.9139 -0.0000
5 B :dyz 0.0032 -0.0241 0.5639 -1.8512 1.8405 1.2032 -0.0000
6 B :fxxy 0.0081 -0.0676 0.1054 0.2490 0.1848 -0.4312 0.6130
7 B :fyyy 0.0081 -0.0676 0.1054 0.2490 0.1848 -0.4312 -0.2043
8 B :fyzz 0.0292 -0.0446 0.1215 0.0441 0.2565 -0.1343 -0.0000
9 F :py 0.9958 0.2630 0.2354 0.2971 -0.0894 0.5873 -0.0000
10 F :py -0.1896 -0.1716 0.1425 0.6161 0.7600 -0.3389 0.0000
11 F :py -0.1613 0.0300 0.2111 2.3064 -4.0692 -4.1222 0.0000
12 F :dyz -0.0328 -0.0066 0.0139 -0.0016 -0.0359 -0.0142 -0.0000
13 F :dyz -0.0190 0.0394 -0.0684 -0.2031 -0.0762 0.5841 -0.0000
14 F :fxxy 0.0088 0.0088 -0.0024 -0.0255 -0.0561 -0.0074 -0.0030
15 F :fyyy 0.0088 0.0088 -0.0024 -0.0255 -0.0561 -0.0074 0.0010
16 F :fyzz 0.0240 0.0094 0.0069 -0.0110 -0.0473 -0.0406 0.0000
Orbital 8 9 10 11
1 B :py -0.5497 0.5612 0.4572 4.5053
2 B :py -1.6078 4.4741 -0.7312 0.5176
3 B :py 0.1007 -0.9004 -0.0071 -1.4765
4 B :dyz 0.3036 0.3448 1.3597 1.4432
5 B :dyz -1.4989 0.0391 0.3648 0.9755
6 B :fxxy 0.1255 -0.7947 0.0668 -0.1566
7 B :fyyy 0.1255 -0.7947 0.0668 -0.1566
8 B :fyzz -0.7905 -0.5508 1.0878 0.3116
9 F :py -0.3703 0.3677 -0.1498 -2.2415
10 F :py 0.6110 -1.2974 -1.6502 2.0273
11 F :py 2.8118 -0.0191 -0.7628 -2.7980
12 F :dyz -0.0234 -0.0489 -0.0061 0.0013
13 F :dyz -0.1211 0.0171 -0.6887 1.3547
14 F :fxxy -0.0180 0.0616 0.0327 -0.2206
15 F :fyyy -0.0180 0.0616 0.0327 -0.2206
16 F :fyzz -0.0269 0.0673 0.0274 -0.2649
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0445 0.5931 0.8226 1.1830 0.5206 0.5567
2 B :dxy -1.0137 -0.4039 -0.5002 -0.0387 -0.1604 0.0457
3 B :fxyz -0.0491 0.7722 -0.7145 1.0321 0.1874 0.4517
4 F :dxy -0.0151 0.0471 -0.0036 0.0155 -0.3611 1.1681
5 F :dxy -0.0209 0.0926 0.2896 -1.7605 -0.1638 -1.2182
6 F :fxyz 0.0094 0.0267 -0.0181 0.0205 1.0098 0.4391
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:39:59 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : -122.2260169078181349
Iter. 1: Coupled cluster CC2 energy : -122.2259971741351734
Iter. 2: Coupled cluster CC2 energy : -122.2274584719960444
Iter. 3: Coupled cluster CC2 energy : -122.2275910582717842
Iter. 4: Coupled cluster CC2 energy : -122.2275413787574365
Iter. 5: Coupled cluster CC2 energy : -122.2275374623441024
Iter. 6: Coupled cluster CC2 energy : -122.2275397034695033
Iter. 7: Coupled cluster CC2 energy : -122.2275396291863530
Iter. 8: Coupled cluster CC2 energy : -122.2275395685543486
Iter. 9: Coupled cluster CC2 energy : -122.2275395853389455
Iter. 10: Coupled cluster CC2 energy : -122.2275395887579634
CC2 energy converged to within 0.10D-07 is -122.227539588758
Final 2-norm of the CC vector function: 1.88100923D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.8811330873
Total MP2 energy: -122.2260169078
Total CC2 energy: -122.2275395888
+--------------------------------------------+
! 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.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2822586078 7.6806474232
2 0.3852614272 10.4834967155
3 0.5906089269 16.0712864289
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.945280980967468
@@ 1 2 -121.842278161607226
@@ 1 3 -121.636930661814290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6840 %
Double Excitation Contribution : 2.3160 %
||T1||/||T2|| : 6.4944
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 | | 0.982193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.070620 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.065946 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.048686 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.031850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197670
Printed all double excitations greater than 0.030437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1381 %
Double Excitation Contribution : 1.8619 %
||T1||/||T2|| : 7.2601
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 | | 0.984076 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.034377 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.088540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8037 %
Double Excitation Contribution : 3.1963 %
||T1||/||T2|| : 5.5033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.983248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.055473 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | -0.040830 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | 0.069439 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.053088 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.052680 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.053088 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.052680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.196778
Printed all double excitations greater than 0.035756
--------------------------
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.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2606726000 7.0932622703
2 0.3283627074 8.9352037905
3 0.5638685807 15.3436445930
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.966866988806913
@@ 1 2 -121.899176881388200
@@ 1 3 -121.663671008069741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5135 %
Double Excitation Contribution (+/-): 0.0861 % / 0.4004 %
||T1||/||T2|| : 14.3014
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 | | 0.970849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.031611 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.027848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6965 %
Double Excitation Contribution (+/-): 0.0443 % / 0.2592 %
||T1||/||T2|| : 18.1251
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 | | 0.975617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.026061 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.012999 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.013348 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.011539 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.014081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199696
Printed all double excitations greater than 0.011018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6652 %
Double Excitation Contribution (+/-): 0.0544 % / 0.2804 %
||T1||/||T2|| : 17.2537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.996019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.018800 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.021282 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | 0.018291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199665
Printed all double excitations greater than 0.011572
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2819281553 7.6716553539
2 0.5261482417 14.3172219569
3 0.7115294851 19.3617021964
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.945611433442707
@@ 2 2 -121.701391347035269
@@ 2 3 -121.516010103634414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9508 %
Double Excitation Contribution : 3.0492 %
||T1||/||T2|| : 5.6387
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 | | 0.981898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.080636 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.092942 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9638 %
Double Excitation Contribution : 2.0362 %
||T1||/||T2|| : 6.9362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.982089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.053309 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.038137 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.036377 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.036377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6189 %
Double Excitation Contribution : 4.3811 %
||T1||/||T2|| : 4.6717
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 | | 0.740886 |
| 2 1 | 3 5 | 63 | | -0.610805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.076701 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.049441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041862
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2321129613 6.3161149695
2 0.4344923464 11.8231381741
3 0.7038022411 19.1514331896
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.995426627479858
@@ 2 2 -121.793047242359364
@@ 2 3 -121.523737347687131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6601 %
Double Excitation Contribution (+/-): 0.0516 % / 0.2883 %
||T1||/||T2|| : 17.1242
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 | | 0.943611 |
| 2 1 | 2 5 | 62 | | 0.315963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.017379 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026713 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.016006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199660
Printed all double excitations greater than 0.011659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6175 %
Double Excitation Contribution (+/-): 0.0637 % / 0.3188 %
||T1||/||T2|| : 16.1388
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 | | -0.308737 |
| 2 1 | 2 5 | 62 | | 0.940116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.014812 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.020962 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.020636 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.015839 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.012487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199617
Printed all double excitations greater than 0.012369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0524 %
Double Excitation Contribution (+/-): 0.2522 % / 0.6954 %
||T1||/||T2|| : 10.2241
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 | | 0.604501 |
| 2 1 | 3 5 | 63 | | -0.763184 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.021063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019469
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2819281553 7.6716553539
2 0.5261482417 14.3172219569
3 0.7115294851 19.3617021964
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.945611433442707
@@ 3 2 -121.701391347035283
@@ 3 3 -121.516010103634414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9508 %
Double Excitation Contribution : 3.0492 %
||T1||/||T2|| : 5.6387
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 | | 0.981898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.080636 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.092942 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9638 %
Double Excitation Contribution : 2.0362 %
||T1||/||T2|| : 6.9362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.982089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.053309 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.038137 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.036377 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.036377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6189 %
Double Excitation Contribution : 4.3811 %
||T1||/||T2|| : 4.6717
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 | | 0.740886 |
| 3 1 | 3 5 | 63 | | -0.610805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.076701 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.049441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041862
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2321129613 6.3161149695
2 0.4344923464 11.8231381741
3 0.7038022411 19.1514331896
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.995426627479858
@@ 3 2 -121.793047242359378
@@ 3 3 -121.523737347687131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6601 %
Double Excitation Contribution (+/-): 0.0516 % / 0.2883 %
||T1||/||T2|| : 17.1242
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 | | 0.943611 |
| 3 1 | 2 5 | 62 | | 0.315963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.017379 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026713 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.016006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199660
Printed all double excitations greater than 0.011659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6175 %
Double Excitation Contribution (+/-): 0.0637 % / 0.3188 %
||T1||/||T2|| : 16.1388
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 | | -0.308737 |
| 3 1 | 2 5 | 62 | | 0.940116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.014812 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.020962 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.020636 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.015839 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.012487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199617
Printed all double excitations greater than 0.012369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0524 %
Double Excitation Contribution (+/-): 0.2522 % / 0.6954 %
||T1||/||T2|| : 10.2241
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 | | 0.604501 |
| 3 1 | 3 5 | 63 | | -0.763184 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.021063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019469
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5906088473 16.0712842616
2 0.9509303623 25.8761314442
3 0.9580036195 26.0686045637
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.636930741461697
@@ 4 2 -121.276609226502629
@@ 4 3 -121.269535969297010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0969 %
Double Excitation Contribution : 3.9031 %
||T1||/||T2|| : 4.9619
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 | | 0.979652 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.105791 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.052487 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.052487 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.053522 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.055266 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.040677 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.069186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.196058
Printed all double excitations greater than 0.039513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9872 %
Double Excitation Contribution : 17.0128 %
||T1||/||T2|| : 2.2086
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 | | 0.622628 |
| 3 2 | 1 1 | 31 | | 0.622620 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.363677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.182195
Printed all double excitations greater than 0.082493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7427 %
Double Excitation Contribution : 4.2573 %
||T1||/||T2|| : 4.7423
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 | | 0.666748 |
| 3 2 | 1 1 | 31 | | -0.666786 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.048214 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.048206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.195696
Printed all double excitations greater than 0.041267
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5638686677 15.3436469606
2 0.9476727172 25.7874864129
3 0.9516131970 25.8947123227
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.663670921064252
@@ 4 2 -121.279866871561595
@@ 4 3 -121.275926391763107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6652 %
Double Excitation Contribution (+/-): 0.0544 % / 0.2804 %
||T1||/||T2|| : 17.2545
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 | | 0.996019 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.018791 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.021278 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.018291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199665
Printed all double excitations greater than 0.011572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5546 %
Double Excitation Contribution (+/-): 0.4381 % / 1.0073 %
||T1||/||T2|| : 8.2574
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 | | 0.666890 |
| 3 2 | 1 1 | 31 | | 0.666953 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 4 1 4 3 | 49 31 | (-) 3289 | 0.005165 |
| 3 2 1 1 | 2 1 5 3 | 62 31 | (-) 3302 | 0.005085 |
| 3 2 1 1 | 1 4 3 4 | 31 49 | (-) 5215 | -0.005165 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.019297 |
| 3 2 1 1 | 1 2 3 5 | 31 62 | (-) 6619 | -0.005084 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.019285 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.005626 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.005187 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.005533 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | -0.006505 |
| 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | 0.006360 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006561 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.009400 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.007560 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.009399 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.007561 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006561 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.005624 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.005187 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | -0.006504 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.005533 |
| 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | 0.006360 |
| 4 1 1 1 | 4 3 5 4 | 28 84 | (+) 16672 | 0.005253 |
| 4 1 1 1 | 4 3 5 4 | 28 84 | (-) 16672 | -0.005575 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.005062 |
| 4 1 1 1 | 5 4 1 4 | 5 85 | (+) 16709 | 0.006952 |
| 4 1 1 1 | 5 4 1 4 | 5 85 | (-) 16709 | -0.007547 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.018332 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.023513 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.006029 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.007249 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.009640 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.013318 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.008135 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.010211 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.013038 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.006159 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.008617 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.013937 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.015411 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006461 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.007046 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | 0.010338 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | -0.010188 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | -0.006376 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | (-) 16774 | 0.006102 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.006040 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.007346 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.011680 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.012807 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.007948 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.008614 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | (+) 19175 | -0.009943 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | (-) 19175 | 0.010271 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | 0.004823 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | -0.005160 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.011939 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.013345 |
| 4 1 1 1 | 2 18 4 5 | 20 126 | (+) 19184 | 0.006951 |
| 4 1 1 1 | 2 18 4 5 | 20 126 | (-) 19184 | -0.007547 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.013036 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.008615 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.015409 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.007046 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | -0.010188 |
| 4 1 1 1 | 4 19 2 5 | 10 127 | (-) 19234 | 0.006101 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.014767 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.009857 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.017051 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.008040 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | -0.011996 |
| 4 1 1 1 | 1 19 5 5 | 25 127 | (-) 19249 | 0.006978 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.006041 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.007346 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006461 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (+) 16676 | -0.006394 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | 0.007129 |
| 3 1 2 1 | 13 17 1 5 | 43 125 | (+) 19147 | 0.005253 |
| 3 1 2 1 | 13 17 1 5 | 43 125 | (-) 19147 | -0.005575 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.005062 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.018329 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.023509 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.006029 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.007250 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.009639 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.013317 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.008134 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.010210 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.013935 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.011680 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.012807 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.007949 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.008615 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | (+) 16700 | -0.009945 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | (-) 16700 | 0.010273 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | 0.004824 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | -0.005161 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.011941 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.013347 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.014769 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.009859 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.017053 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.008041 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.011997 |
| 2 1 3 1 | 10 4 1 4 | 55 85 | (-) 16759 | 0.006979 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (+) 19151 | -0.006394 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | 0.007128 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.006158 |
| 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | -0.010338 |
| 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | 0.006375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.004809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5583 %
Double Excitation Contribution (+/-): 0.4458 % / 5.9959 %
||T1||/||T2|| : 3.8110
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 | | 0.659428 |
| 3 2 | 1 1 | 31 | | -0.659605 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.222183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.193451
Printed all double excitations greater than 0.050761
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 : -122.2275395887579634
Iter. 1: Coupled cluster CCSD energy : -122.2343979321029224
Iter. 2: Coupled cluster CCSD energy : -122.2388066049193185
Iter. 3: Coupled cluster CCSD energy : -122.2384892397966070
Iter. 4: Coupled cluster CCSD energy : -122.2383990626305206
Iter. 5: Coupled cluster CCSD energy : -122.2384060448153491
Iter. 6: Coupled cluster CCSD energy : -122.2384050762471190
Iter. 7: Coupled cluster CCSD energy : -122.2384049366672514
Iter. 8: Coupled cluster CCSD energy : -122.2384050189740918
Iter. 9: Coupled cluster CCSD energy : -122.2384050213324116
CCSD energy converged to within 0.10D-07 is -122.238405021332
Final 2-norm of the CC vector function: 1.28962481D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.8811330873
Total RSTAR energy: -122.2275395888
Total CCSD energy: -122.2384050213
+--------------------------------------------+
! 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 0.2812079428 7.6520573747
2 0.3809117034 10.3651347101
3 0.5678880300 15.4530193723
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.957197078522086
@@ 1 2 -121.857493317976605
@@ 1 3 -121.670516991343803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3002 %
Double Excitation Contribution : 3.6998 %
||T1||/||T2|| : 5.1018
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 | | 0.975315 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.081639 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.092634 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.077570 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.041997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196265
Printed all double excitations greater than 0.038470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3426 %
Double Excitation Contribution : 3.6574 %
||T1||/||T2|| : 5.1324
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 | | 0.975386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.058462 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.126928 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196309
Printed all double excitations greater than 0.038249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9187 %
Double Excitation Contribution : 16.0813 %
||T1||/||T2|| : 2.2844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.915032 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.148662 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.200958 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.148662 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.200958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.183214
Printed all double excitations greater than 0.080203
--------------------------
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 0.2612812548 7.1098246107
2 0.3296223284 8.9694798234
3 0.5623717470 15.3029136766
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.977123766550690
@@ 1 2 -121.908782692891208
@@ 1 3 -121.676033274327821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2540 %
Double Excitation Contribution (+/-): 0.0863 % / 0.6597 %
||T1||/||T2|| : 11.5350
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 | | 0.972002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.043235 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.036062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4687 %
Double Excitation Contribution (+/-): 0.0426 % / 0.4887 %
||T1||/||T2|| : 13.6828
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 | | 0.977329 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038193 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.021423 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.018626 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.016798 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.017867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2467 %
Double Excitation Contribution (+/-): 0.0594 % / 0.6938 %
||T1||/||T2|| : 11.4785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.994095 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.033581 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.038167 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | 0.031573 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.018204 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.018204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017358
*******************************************************************************
--------------------------
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 0.2785370633 7.5793790451
2 0.5238753941 14.2553746262
3 0.6925096879 18.8441471878
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.959867958072081
@@ 2 2 -121.714529627261925
@@ 2 3 -121.545895333387904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7611 %
Double Excitation Contribution : 5.2389 %
||T1||/||T2|| : 4.2530
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 | | 0.970607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101373 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.129898 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.086361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.194691
Printed all double excitations greater than 0.045777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9781 %
Double Excitation Contribution : 4.0219 %
||T1||/||T2|| : 4.8851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.972042 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.076017 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.064167 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.042382 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.061220 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.042382 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.061220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0968 %
Double Excitation Contribution : 25.9032 %
||T1||/||T2|| : 1.6913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 63 | | -0.851947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.210049 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.309684 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.158529 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.202584 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.123006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.172159
Printed all double excitations greater than 0.101790
*******************************************************************************
--------------------------
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 0.2328026859 6.3348833312
2 0.4340956698 11.8123440561
3 0.6949447897 18.9104096760
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.005602335430126
@@ 2 2 -121.804309351483340
@@ 2 3 -121.543460231678338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3998 %
Double Excitation Contribution (+/-): 0.0512 % / 0.5490 %
||T1||/||T2|| : 12.8688
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 | | 0.944017 |
| 2 1 | 2 5 | 62 | | 0.310460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026630 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.040152 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.024916 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.016923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2628 %
Double Excitation Contribution (+/-): 0.0652 % / 0.6720 %
||T1||/||T2|| : 11.6035
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 | | -0.299590 |
| 2 1 | 2 5 | 62 | | 0.941337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021060 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.038508 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034962 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.026194 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.017973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2673 %
Double Excitation Contribution (+/-): 0.1853 % / 18.5474 %
||T1||/||T2|| : 2.0829
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 | | 0.474702 |
| 2 1 | 3 5 | 63 | | -0.743917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.335966 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.116564 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.188606 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.097271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.180297
Printed all double excitations greater than 0.086563
*******************************************************************************
--------------------------
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 0.2785370633 7.5793790451
2 0.5238753941 14.2553746262
3 0.6925096879 18.8441471878
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.959867958072081
@@ 3 2 -121.714529627261911
@@ 3 3 -121.545895333387833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7611 %
Double Excitation Contribution : 5.2389 %
||T1||/||T2|| : 4.2530
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 | | 0.970607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101373 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.129898 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.086361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.194691
Printed all double excitations greater than 0.045777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9781 %
Double Excitation Contribution : 4.0219 %
||T1||/||T2|| : 4.8851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.972042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.076017 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.064167 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.042382 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.061220 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.042382 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.061220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0968 %
Double Excitation Contribution : 25.9032 %
||T1||/||T2|| : 1.6913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 63 | | -0.851947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.210049 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.309684 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.158529 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.202584 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.123006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.172159
Printed all double excitations greater than 0.101790
*******************************************************************************
--------------------------
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 0.2328026859 6.3348833312
2 0.4340956698 11.8123440561
3 0.6949447897 18.9104096760
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.005602335430112
@@ 3 2 -121.804309351483340
@@ 3 3 -121.543460231678296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3998 %
Double Excitation Contribution (+/-): 0.0512 % / 0.5490 %
||T1||/||T2|| : 12.8688
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 | | 0.944017 |
| 3 1 | 2 5 | 62 | | 0.310460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026630 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.040152 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.024916 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.016923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2628 %
Double Excitation Contribution (+/-): 0.0652 % / 0.6720 %
||T1||/||T2|| : 11.6035
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 | | -0.299590 |
| 3 1 | 2 5 | 62 | | 0.941337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021060 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.038508 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034962 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.026194 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.017973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2673 %
Double Excitation Contribution (+/-): 0.1853 % / 18.5474 %
||T1||/||T2|| : 2.0829
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 | | 0.474702 |
| 3 1 | 3 5 | 63 | | -0.743917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.335966 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.116564 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.188606 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.097271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.180297
Printed all double excitations greater than 0.086563
*******************************************************************************
--------------------------
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 0.5678884786 15.4530315807
2 0.7070337960 19.2393682732
3 0.8139043118 22.1474629381
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.670516542690706
@@ 4 2 -121.531371225300703
@@ 4 3 -121.424500709549406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7288 %
Double Excitation Contribution : 20.2712 %
||T1||/||T2|| : 1.9832
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 | | 0.891898 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.289794 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.195885 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.195885 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.125619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.178582
Printed all double excitations greater than 0.090047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7980 %
Double Excitation Contribution : 84.2020 %
||T1||/||T2|| : 0.4332
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 | | 0.382088 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.757279 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.329032 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.329032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.079493
Printed all double excitations greater than 0.183523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4382 %
Double Excitation Contribution : 97.5618 %
||T1||/||T2|| : 0.1581
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 | | -0.109049 |
| 3 2 | 1 1 | 31 | | 0.109049 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.684608 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.684608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.031229
Printed all double excitations greater than 0.197547
*******************************************************************************
--------------------------
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 0.5623713283 15.3029022837
2 0.6621908598 18.0191299058
3 0.8212930233 22.3485200059
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.676033693008748
@@ 4 2 -121.576214161553622
@@ 4 3 -121.417111998034414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2467 %
Double Excitation Contribution (+/-): 0.0594 % / 0.6939 %
||T1||/||T2|| : 11.4780
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 | | 0.994095 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.018206 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.018206 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.033582 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.038171 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.031579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6073 %
Double Excitation Contribution (+/-): 0.1949 % / 96.1978 %
||T1||/||T2|| : 0.1935
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 | | -0.127257 |
| 2 3 | 2 1 | 47 | | -0.039927 |
| 3 2 | 1 1 | 31 | | 0.127257 |
| 3 2 | 2 1 | 32 | | 0.039927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.786599 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.394842 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.394842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.037986
Printed all double excitations greater than 0.196360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7644 %
Double Excitation Contribution (+/-): 0.2190 % / 87.0166 %
||T1||/||T2|| : 0.3825
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 | | -0.234926 |
| 3 2 | 1 1 | 31 | | -0.234926 |
| 4 1 | 1 5 | 25 | | 0.111693 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.642814 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.642814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.071455
Printed all double excitations greater than 0.186800
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 : -122.2384050213324116
Iter. 1: Coupled cluster CC3 energy : -122.2453986638447816
Iter. 2: Coupled cluster CC3 energy : -122.2455047275309710
Iter. 3: Coupled cluster CC3 energy : -122.2456730490992811
Iter. 4: Coupled cluster CC3 energy : -122.2456911532451755
Iter. 5: Coupled cluster CC3 energy : -122.2456855718638451
Iter. 6: Coupled cluster CC3 energy : -122.2456856506548917
Iter. 7: Coupled cluster CC3 energy : -122.2456858454264363
Iter. 8: Coupled cluster CC3 energy : -122.2456857886338781
Iter. 9: Coupled cluster CC3 energy : -122.2456857946271924
CC3 energy converged to within 0.10D-07 is -122.245685794627
Final 2-norm of the CC vector function: 3.22219238D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.8811330873
Total RSTAR energy: -122.2384050213
Total CC3 energy: -122.2456857946
+--------------------------------------------+
! 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= 0.567888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2804046170 7.6301977674
2 0.3796502222 10.3308080613
3 0.5584253743 15.1955274132
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.965281177627716
@@ 1 2 -121.866035572442058
@@ 1 3 -121.687260420307140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6533 %
Double Excitation Contribution : 4.3467 %
||T1||/||T2|| : 4.6911
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 | | 0.971978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.092188 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.098850 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082649 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9827 %
Double Excitation Contribution : 4.0173 %
||T1||/||T2|| : 4.8880
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 | | 0.973855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061721 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.132621 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.046290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195942
Printed all double excitations greater than 0.040086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9728 %
Double Excitation Contribution : 25.0272 %
||T1||/||T2|| : 1.7308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.864525 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.204419 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.252491 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.204419 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.252491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.173174
Printed all double excitations greater than 0.100054
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= 0.558425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280405 7.630217
2 0.379651 10.330840
3 0.558446 15.196079
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -121.687240133941742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6533 %
Double Excitation Contribution : 4.3467 %
||T1||/||T2|| : 4.6911
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 | | 0.971978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.092188 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.098851 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082649 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9827 %
Double Excitation Contribution : 4.0173 %
||T1||/||T2|| : 4.8880
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 | | 0.973855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061721 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.132620 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.046290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195942
Printed all double excitations greater than 0.040086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9728 %
Double Excitation Contribution : 25.0272 %
||T1||/||T2|| : 1.7308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.864525 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.204419 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.252491 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.204419 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.252491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.173174
Printed all double excitations greater than 0.100054
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= 0.379651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280486 7.632420
2 0.379718 10.332660
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -121.865967523270413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6937 %
Double Excitation Contribution : 4.3063 %
||T1||/||T2|| : 4.7140
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 | | 0.972192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.091453 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.098449 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082349 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195646
Printed all double excitations greater than 0.041503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0008 %
Double Excitation Contribution : 3.9992 %
||T1||/||T2|| : 4.8995
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 | | 0.973940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061540 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.132316 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.046253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039996
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280527 7.633535
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -121.965158539127330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7124 %
Double Excitation Contribution : 4.2876 %
||T1||/||T2|| : 4.7247
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 | | 0.972290 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.091110 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.098263 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082217 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.045992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041413
--------------------------
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= 0.562372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2611303784 7.1057190553
2 0.3303486519 8.9892440907
3 0.5624065261 15.3038600638
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.984555416234812
@@ 1 2 -121.915337142706306
@@ 1 3 -121.683279268528992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1369 %
Double Excitation Contribution (+/-): 0.1016 % / 0.7615 %
||T1||/||T2|| : 10.7173
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 | | 0.971553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046794 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.038267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3963 %
Double Excitation Contribution (+/-): 0.0504 % / 0.5533 %
||T1||/||T2|| : 12.8316
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 | | 0.978222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041514 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.022287 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019794 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.017018 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.017886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1274 %
Double Excitation Contribution (+/-): 0.0675 % / 0.8051 %
||T1||/||T2|| : 10.6582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.993532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.037126 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.040222 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | 0.033015 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.021462 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.021462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018683
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= 0.562407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261130 7.105719
2 0.330349 8.989244
3 0.562407 15.303860
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -121.683279265759111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1369 %
Double Excitation Contribution (+/-): 0.1016 % / 0.7615 %
||T1||/||T2|| : 10.7173
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 | | 0.971553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046794 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.038267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3963 %
Double Excitation Contribution (+/-): 0.0504 % / 0.5533 %
||T1||/||T2|| : 12.8316
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 | | 0.978222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041514 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.022287 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019794 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.017018 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.017886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1274 %
Double Excitation Contribution (+/-): 0.0675 % / 0.8051 %
||T1||/||T2|| : 10.6582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.993532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.037126 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.040222 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | 0.033015 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.021462 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.021462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018683
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= 0.330349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261193 7.107426
2 0.330339 8.988970
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -121.915347223183559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1446 %
Double Excitation Contribution (+/-): 0.1007 % / 0.7547 %
||T1||/||T2|| : 10.7659
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 | | 0.971609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046520 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.038116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4009 %
Double Excitation Contribution (+/-): 0.0499 % / 0.5492 %
||T1||/||T2|| : 12.8813
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 | | 0.978173 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041270 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.022238 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019728 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.017011 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.017891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015480
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261212 7.107928
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -121.984474228652829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1465 %
Double Excitation Contribution (+/-): 0.1004 % / 0.7531 %
||T1||/||T2|| : 10.7780
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 | | 0.971623 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046457 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.038080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018477
*******************************************************************************
--------------------------
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= 0.692510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2777105279 7.5568878725
2 0.5224462766 14.2164863617
3 0.6708091973 18.2536467984
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.967975266777160
@@ 2 2 -121.723239518025267
@@ 2 3 -121.574876597358951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0319 %
Double Excitation Contribution : 5.9681 %
||T1||/||T2|| : 3.9693
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 | | 0.966792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.113394 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137317 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.193940
Printed all double excitations greater than 0.048859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0077 %
Double Excitation Contribution : 4.9923 %
||T1||/||T2|| : 4.3625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.967218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100553 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073887 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.047440 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.064221 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047440 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.064221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194944
Printed all double excitations greater than 0.044687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7497 %
Double Excitation Contribution : 69.2503 %
||T1||/||T2|| : 0.6664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 63 | | -0.536769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.595771 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.269374 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.427865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.110905
Printed all double excitations greater than 0.166433
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= 0.670809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277719 7.557109
2 0.522466 14.217027
3 0.671055 18.260328
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= 0.671055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277719 7.557107
2 0.522466 14.217022
3 0.671052 18.260253
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 -121.574633818213158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0373 %
Double Excitation Contribution : 5.9627 %
||T1||/||T2|| : 3.9713
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 | | 0.966820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.113293 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137263 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.193946
Printed all double excitations greater than 0.048837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0153 %
Double Excitation Contribution : 4.9847 %
||T1||/||T2|| : 4.3659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.967257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100324 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073821 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.047417 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.064213 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047417 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.064213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.194952
Printed all double excitations greater than 0.044653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.0912 %
Double Excitation Contribution : 68.9088 %
||T1||/||T2|| : 0.6717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 63 | | -0.540008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.593285 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.270293 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.426420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.111519
Printed all double excitations greater than 0.166023
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= 0.522466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277771 7.558526
2 0.522592 14.220450
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= 0.522592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277771 7.558525
2 0.522592 14.220447
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -121.723093961811458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0732 %
Double Excitation Contribution : 5.9268 %
||T1||/||T2|| : 3.9840
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 | | 0.967010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112630 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.136907 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.193983
Printed all double excitations greater than 0.048690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0688 %
Double Excitation Contribution : 4.9312 %
||T1||/||T2|| : 4.3908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.967531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.098838 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073329 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.047168 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.064126 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047168 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.064126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044413
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277854 7.560793
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -121.967831758024630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1237 %
Double Excitation Contribution : 5.8763 %
||T1||/||T2|| : 4.0022
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 | | 0.967280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111713 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.136415 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.089759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194035
Printed all double excitations greater than 0.048482
*******************************************************************************
--------------------------
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= 0.694945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2331915925 6.3454660167
2 0.4340692035 11.8116238712
3 0.6538184912 17.7913061682
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.012494202175603
@@ 2 2 -121.811616591087798
@@ 2 3 -121.591867303405479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3182 %
Double Excitation Contribution (+/-): 0.0596 % / 0.6222 %
||T1||/||T2|| : 12.0698
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 | | 0.943776 |
| 2 1 | 2 5 | 62 | | 0.309641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029623 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042423 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026161 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1454 %
Double Excitation Contribution (+/-): 0.0758 % / 0.7788 %
||T1||/||T2|| : 10.7708
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 | | -0.299230 |
| 2 1 | 2 5 | 62 | | 0.940767 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023104 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043375 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036749 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.027727 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.018866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1255 %
Double Excitation Contribution (+/-): 0.2596 % / 83.6149 %
||T1||/||T2|| : 0.4385
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 | | -0.121125 |
| 2 1 | 1 4 | 46 | | 0.272120 |
| 2 1 | 1 5 | 61 | | -0.106083 |
| 2 1 | 3 5 | 63 | | -0.221327 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.767501 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.390042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.080313
Printed all double excitations greater than 0.183166
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= 0.653818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233189 6.345392
2 0.434082 11.811985
3 0.654463 17.808839
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= 0.654463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233189 6.345394
2 0.434082 11.811985
3 0.654454 17.808607
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -121.591231520868519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3189 %
Double Excitation Contribution (+/-): 0.0595 % / 0.6216 %
||T1||/||T2|| : 12.0753
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 | | 0.943781 |
| 2 1 | 2 5 | 62 | | 0.309635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029579 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042408 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026144 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1465 %
Double Excitation Contribution (+/-): 0.0757 % / 0.7777 %
||T1||/||T2|| : 10.7783
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 | | -0.299186 |
| 2 1 | 2 5 | 62 | | 0.940790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023080 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043332 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036735 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.027710 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.018861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4146 %
Double Excitation Contribution (+/-): 0.2599 % / 83.3256 %
||T1||/||T2|| : 0.4431
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 | | -0.121229 |
| 2 1 | 1 4 | 46 | | 0.274781 |
| 2 1 | 1 5 | 61 | | -0.105926 |
| 2 1 | 3 5 | 63 | | -0.224178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.765489 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.389924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.081030
Printed all double excitations greater than 0.182850
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= 0.434082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233224 6.346344
2 0.434154 11.813925
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -121.811532040874809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3245 %
Double Excitation Contribution (+/-): 0.0589 % / 0.6166 %
||T1||/||T2|| : 12.1259
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 | | 0.943845 |
| 2 1 | 2 5 | 62 | | 0.309566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029364 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042233 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026076 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1536 %
Double Excitation Contribution (+/-): 0.0751 % / 0.7713 %
||T1||/||T2|| : 10.8234
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 | | -0.299019 |
| 2 1 | 2 5 | 62 | | 0.940893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022902 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043083 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036643 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.027641 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.018771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018400
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233252 6.347101
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.012434101582372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3287 %
Double Excitation Contribution (+/-): 0.0585 % / 0.6127 %
||T1||/||T2|| : 12.1643
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 | | 0.943896 |
| 2 1 | 2 5 | 62 | | 0.309506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029188 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042103 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026013 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016386
*******************************************************************************
--------------------------
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= 0.692510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2777105279 7.5568878725
2 0.5224462766 14.2164863617
3 0.6708091973 18.2536467984
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.967975266777145
@@ 3 2 -121.723239518025224
@@ 3 3 -121.574876597358823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0319 %
Double Excitation Contribution : 5.9681 %
||T1||/||T2|| : 3.9693
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 | | 0.966792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.113394 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137317 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.193940
Printed all double excitations greater than 0.048859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0077 %
Double Excitation Contribution : 4.9923 %
||T1||/||T2|| : 4.3625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.967218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100553 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073887 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.047440 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.064221 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047440 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.064221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194944
Printed all double excitations greater than 0.044687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7497 %
Double Excitation Contribution : 69.2503 %
||T1||/||T2|| : 0.6664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 63 | | -0.536769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.595771 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.269374 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.427865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.110905
Printed all double excitations greater than 0.166433
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= 0.670809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277719 7.557109
2 0.522466 14.217027
3 0.671055 18.260328
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= 0.671055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277719 7.557107
2 0.522466 14.217022
3 0.671052 18.260253
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 -121.574633818213030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0373 %
Double Excitation Contribution : 5.9627 %
||T1||/||T2|| : 3.9713
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 | | 0.966820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.113293 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137263 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.193946
Printed all double excitations greater than 0.048837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0153 %
Double Excitation Contribution : 4.9847 %
||T1||/||T2|| : 4.3659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.967257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100324 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073821 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.047417 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.064213 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047417 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.064213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.194952
Printed all double excitations greater than 0.044653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.0912 %
Double Excitation Contribution : 68.9088 %
||T1||/||T2|| : 0.6717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 63 | | -0.540008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.593285 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.270293 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.426420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.111519
Printed all double excitations greater than 0.166023
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= 0.522466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277771 7.558526
2 0.522592 14.220450
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= 0.522592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277771 7.558525
2 0.522592 14.220447
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -121.723093961811415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0732 %
Double Excitation Contribution : 5.9268 %
||T1||/||T2|| : 3.9840
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 | | 0.967010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112630 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.136907 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.193983
Printed all double excitations greater than 0.048690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0688 %
Double Excitation Contribution : 4.9312 %
||T1||/||T2|| : 4.3908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.967531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.098838 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073329 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.047168 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.064126 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047168 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.064126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044413
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277854 7.560793
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -121.967831758024616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1237 %
Double Excitation Contribution : 5.8763 %
||T1||/||T2|| : 4.0022
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 | | 0.967280 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111713 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.136415 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.089759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194035
Printed all double excitations greater than 0.048482
*******************************************************************************
--------------------------
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= 0.694945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2331915925 6.3454660167
2 0.4340692035 11.8116238712
3 0.6538184912 17.7913061682
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.012494202175603
@@ 3 2 -121.811616591087770
@@ 3 3 -121.591867303405479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3182 %
Double Excitation Contribution (+/-): 0.0596 % / 0.6222 %
||T1||/||T2|| : 12.0698
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 | | 0.943776 |
| 3 1 | 2 5 | 62 | | 0.309641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029623 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042423 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026161 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1454 %
Double Excitation Contribution (+/-): 0.0758 % / 0.7788 %
||T1||/||T2|| : 10.7708
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 | | -0.299230 |
| 3 1 | 2 5 | 62 | | 0.940767 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023104 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043375 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036749 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.027727 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.018866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1255 %
Double Excitation Contribution (+/-): 0.2596 % / 83.6149 %
||T1||/||T2|| : 0.4385
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 | | -0.121125 |
| 3 1 | 1 4 | 46 | | 0.272120 |
| 3 1 | 1 5 | 61 | | -0.106083 |
| 3 1 | 3 5 | 63 | | -0.221327 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.767501 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.390042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.080313
Printed all double excitations greater than 0.183166
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= 0.653818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233189 6.345392
2 0.434082 11.811985
3 0.654463 17.808839
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= 0.654463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233189 6.345394
2 0.434082 11.811985
3 0.654454 17.808607
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -121.591231520868519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3189 %
Double Excitation Contribution (+/-): 0.0595 % / 0.6216 %
||T1||/||T2|| : 12.0753
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 | | 0.943781 |
| 3 1 | 2 5 | 62 | | 0.309635 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029579 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042408 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026144 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1465 %
Double Excitation Contribution (+/-): 0.0757 % / 0.7777 %
||T1||/||T2|| : 10.7783
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 | | -0.299186 |
| 3 1 | 2 5 | 62 | | 0.940790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023080 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043332 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036735 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.027710 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.018861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4146 %
Double Excitation Contribution (+/-): 0.2599 % / 83.3256 %
||T1||/||T2|| : 0.4431
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 | | -0.121229 |
| 3 1 | 1 4 | 46 | | 0.274781 |
| 3 1 | 1 5 | 61 | | -0.105926 |
| 3 1 | 3 5 | 63 | | -0.224178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.765489 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.389924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.081030
Printed all double excitations greater than 0.182850
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= 0.434082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233224 6.346344
2 0.434154 11.813925
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -121.811532040874781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3245 %
Double Excitation Contribution (+/-): 0.0589 % / 0.6166 %
||T1||/||T2|| : 12.1259
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 | | 0.943845 |
| 3 1 | 2 5 | 62 | | 0.309566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029364 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042233 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026076 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1536 %
Double Excitation Contribution (+/-): 0.0751 % / 0.7713 %
||T1||/||T2|| : 10.8234
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 | | -0.299019 |
| 3 1 | 2 5 | 62 | | 0.940893 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022902 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043083 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036643 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.027641 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.018771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018400
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233252 6.347101
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.012434101582372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3287 %
Double Excitation Contribution (+/-): 0.0585 % / 0.6127 %
||T1||/||T2|| : 12.1643
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 | | 0.943896 |
| 3 1 | 2 5 | 62 | | 0.309506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029188 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042103 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026013 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016386
*******************************************************************************
--------------------------
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= 0.813904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5575671600 15.1721742150
2 0.6704974976 18.2451650189
3 0.7729025745 21.0317489119
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.688118634577847
@@ 4 2 -121.575188297030678
@@ 4 3 -121.472783220117464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5489 %
Double Excitation Contribution : 32.4511 %
||T1||/||T2|| : 1.4428
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 | | 0.820573 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.400336 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.244423 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.244423 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.133229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.164376
Printed all double excitations greater than 0.113932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3484 %
Double Excitation Contribution : 74.6516 %
||T1||/||T2|| : 0.5827
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 | | 0.495773 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.727509 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.276277 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.276277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.100694
Printed all double excitations greater than 0.172802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4237 %
Double Excitation Contribution : 98.5763 %
||T1||/||T2|| : 0.1202
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 | | -0.082845 |
| 3 2 | 1 1 | 31 | | 0.082845 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.686168 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.686168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.023864
Printed all double excitations greater than 0.198571
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= 0.772903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557722 15.176389
2 0.670931 18.256974
3 0.773337 21.043580
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= 0.773337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557720 15.176346
2 0.670927 18.256851
3 0.773333 21.043457
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.472352947390249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.7322 %
Double Excitation Contribution : 32.2678 %
||T1||/||T2|| : 1.4488
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 | | 0.821692 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.398658 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.243906 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.243906 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.133278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.164599
Printed all double excitations greater than 0.113609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2071 %
Double Excitation Contribution : 74.7929 %
||T1||/||T2|| : 0.5805
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 | | 0.494304 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.727783 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.277351 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.277351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.100413
Printed all double excitations greater than 0.172966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4281 %
Double Excitation Contribution : 98.5719 %
||T1||/||T2|| : 0.1204
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 | | -0.082975 |
| 3 2 | 1 1 | 31 | | 0.082975 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.686159 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.686159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.023901
Printed all double excitations greater than 0.198567
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= 0.670927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558086 15.186280
2 0.671957 18.284868
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= 0.671957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558082 15.186185
2 0.671947 18.284597
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -121.573739189908466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.1639 %
Double Excitation Contribution : 31.8361 %
||T1||/||T2|| : 1.4632
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 | | 0.824321 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.394719 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.242667 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.242667 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.133364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.165123
Printed all double excitations greater than 0.112847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8773 %
Double Excitation Contribution : 75.1227 %
||T1||/||T2|| : 0.5755
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 | | 0.490848 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.728440 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.279812 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.279812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.099754
Printed all double excitations greater than 0.173347
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558456 15.196350
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558454 15.196318
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -121.687231363828218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.6051 %
Double Excitation Contribution : 31.3949 %
||T1||/||T2|| : 1.4783
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 | | 0.826999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.390678 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.241370 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.241370 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.133444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.165656
Printed all double excitations greater than 0.112062
*******************************************************************************
--------------------------
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= 0.821293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5623447709 15.3021796199
2 0.6166513208 16.7799360147
3 0.7809717181 21.2513214772
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.683341023709090
@@ 4 2 -121.629034473797333
@@ 4 3 -121.464714076569535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1183 %
Double Excitation Contribution (+/-): 0.0681 % / 0.8136 %
||T1||/||T2|| : 10.6028
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 | | 0.993490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.021717 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.021717 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.037414 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040369 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.033109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4748 %
Double Excitation Contribution (+/-): 0.2151 % / 97.3100 %
||T1||/||T2|| : 0.1593
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 | | -0.105392 |
| 2 3 | 2 1 | 47 | | -0.032509 |
| 3 2 | 1 1 | 31 | | 0.105392 |
| 3 2 | 2 1 | 32 | | 0.032509 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.804266 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.380461 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.380461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.031463
Printed all double excitations greater than 0.197510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4581 %
Double Excitation Contribution (+/-): 0.2455 % / 91.2964 %
||T1||/||T2|| : 0.3040
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 | | -0.178564 |
| 3 2 | 1 1 | 31 | | -0.178564 |
| 4 1 | 1 5 | 25 | | 0.130728 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.657284 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.657284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.058166
Printed all double excitations greater than 0.191355
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= 0.780972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562342 15.302105
2 0.617200 16.794869
3 0.781390 21.262713
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= 0.781390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562342 15.302105
2 0.617195 16.794721
3 0.781386 21.262606
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.464299387074902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1188 %
Double Excitation Contribution (+/-): 0.0681 % / 0.8131 %
||T1||/||T2|| : 10.6057
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 | | 0.993492 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.021674 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.021674 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.037409 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040365 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.033108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4860 %
Double Excitation Contribution (+/-): 0.2150 % / 97.2990 %
||T1||/||T2|| : 0.1597
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 | | -0.105628 |
| 2 3 | 2 1 | 47 | | -0.032599 |
| 3 2 | 1 1 | 31 | | 0.105628 |
| 3 2 | 2 1 | 32 | | 0.032599 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.803779 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.380919 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.380919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.031534
Printed all double excitations greater than 0.197498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4846 %
Double Excitation Contribution (+/-): 0.2449 % / 91.2705 %
||T1||/||T2|| : 0.3045
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 | | -0.178984 |
| 3 2 | 1 1 | 31 | | -0.178984 |
| 4 1 | 1 5 | 25 | | 0.130566 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.657192 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.657192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.058257
Printed all double excitations greater than 0.191327
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= 0.617195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562391 15.303446
2 0.619265 16.851053
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= 0.619265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562391 15.303450
2 0.619241 16.850404
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -121.626444824305310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1248 %
Double Excitation Contribution (+/-): 0.0676 % / 0.8075 %
||T1||/||T2|| : 10.6426
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 | | 0.993521 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.021586 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.021586 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.037192 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040256 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.033036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5290 %
Double Excitation Contribution (+/-): 0.2146 % / 97.2564 %
||T1||/||T2|| : 0.1611
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 | | -0.106510 |
| 2 3 | 2 1 | 47 | | -0.033001 |
| 3 2 | 1 1 | 31 | | 0.106510 |
| 3 2 | 2 1 | 32 | | 0.033001 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.801860 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.382661 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.382661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.031806
Printed all double excitations greater than 0.197455
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562404 15.303800
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -121.683281482898551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1263 %
Double Excitation Contribution (+/-): 0.0675 % / 0.8062 %
||T1||/||T2|| : 10.6515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.993528 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.021550 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.021550 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.037144 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040232 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.033019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018695
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -121.8811330873
Total MP2 energy: -122.2260169078
Total CC2 energy: -122.2275395888
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2822586 | 7.68065 | 61948.603 | 97.68 |
| ^1A1 | 2 | 0.3852614 | 10.48350 | 84555.109 | 98.14 |
| ^1A1 | 3 | 0.5906089 | 16.07129 | 129623.675 | 96.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2606726 | 7.09326 | 57211.022 | 99.51 |
| ^3A1 | 2 | 0.3283627 | 8.93520 | 72067.283 | 99.70 |
| ^3A1 | 3 | 0.5638686 | 15.34364 | 123754.848 | 99.67 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2819282 | 7.67166 | 61876.077 | 96.95 |
| ^1B1 | 2 | 0.5261482 | 14.31722 | 115476.190 | 97.96 |
| ^1B1 | 3 | 0.7115295 | 19.36170 | 156162.670 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2321130 | 6.31611 | 50942.906 | 99.66 |
| ^3B1 | 2 | 0.4344923 | 11.82314 | 95360.047 | 99.62 |
| ^3B1 | 3 | 0.7038022 | 19.15143 | 154466.736 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2819282 | 7.67166 | 61876.077 | 96.95 |
| ^1B2 | 2 | 0.5261482 | 14.31722 | 115476.190 | 97.96 |
| ^1B2 | 3 | 0.7115295 | 19.36170 | 156162.670 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2321130 | 6.31611 | 50942.906 | 99.66 |
| ^3B2 | 2 | 0.4344923 | 11.82314 | 95360.047 | 99.62 |
| ^3B2 | 3 | 0.7038022 | 19.15143 | 154466.736 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5906088 | 16.07128 | 129623.658 | 96.10 |
| ^1A2 | 2 | 0.9509304 | 25.87613 | 208705.089 | 82.99 |
| ^1A2 | 3 | 0.9580036 | 26.06860 | 210257.489 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5638687 | 15.34365 | 123754.867 | 99.67 |
| ^3A2 | 2 | 0.9476727 | 25.78749 | 207990.118 | 98.55 |
| ^3A2 | 3 | 0.9516132 | 25.89471 | 208854.954 | 93.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.9452809810
2 ^1A1 -121.8422781616
3 ^1A1 -121.6369306618
1 ^3A1 -121.9668669888
2 ^3A1 -121.8991768814
3 ^3A1 -121.6636710081
1 ^1B1 -121.9456114334
2 ^1B1 -121.7013913470
3 ^1B1 -121.5160101036
1 ^3B1 -121.9954266275
2 ^3B1 -121.7930472424
3 ^3B1 -121.5237373477
1 ^1B2 -121.9456114334
2 ^1B2 -121.7013913470
3 ^1B2 -121.5160101036
1 ^3B2 -121.9954266275
2 ^3B2 -121.7930472424
3 ^3B2 -121.5237373477
1 ^1A2 -121.6369307415
2 ^1A2 -121.2766092265
3 ^1A2 -121.2695359693
1 ^3A2 -121.6636709211
2 ^3A2 -121.2798668716
3 ^3A2 -121.2759263918
Total SCF energy: -121.8811330873
Total RSTAR energy: -122.2275395888
Total CCSD energy: -122.2384050213
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2812079 | 7.65206 | 61718.009 | 96.30 |
| ^1A1 | 2 | 0.3809117 | 10.36513 | 83600.455 | 96.34 |
| ^1A1 | 3 | 0.5678880 | 15.45302 | 124637.015 | 83.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2612813 | 7.10982 | 57344.607 | 99.25 |
| ^3A1 | 2 | 0.3296223 | 8.96948 | 72343.738 | 99.47 |
| ^3A1 | 3 | 0.5623717 | 15.30291 | 123426.331 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2785371 | 7.57938 | 61131.819 | 94.76 |
| ^1B1 | 2 | 0.5238754 | 14.25537 | 114977.358 | 95.98 |
| ^1B1 | 3 | 0.6925097 | 18.84415 | 151988.307 | 74.10 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2328027 | 6.33488 | 51094.283 | 99.40 |
| ^3B1 | 2 | 0.4340957 | 11.81234 | 95272.986 | 99.26 |
| ^3B1 | 3 | 0.6949448 | 18.91041 | 152522.750 | 81.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2785371 | 7.57938 | 61131.819 | 94.76 |
| ^1B2 | 2 | 0.5238754 | 14.25537 | 114977.358 | 95.98 |
| ^1B2 | 3 | 0.6925097 | 18.84415 | 151988.307 | 74.10 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2328027 | 6.33488 | 51094.283 | 99.40 |
| ^3B2 | 2 | 0.4340957 | 11.81234 | 95272.986 | 99.26 |
| ^3B2 | 3 | 0.6949448 | 18.91041 | 152522.750 | 81.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5678885 | 15.45303 | 124637.113 | 79.73 |
| ^1A2 | 2 | 0.7070338 | 19.23937 | 155175.980 | 15.80 |
| ^1A2 | 3 | 0.8139043 | 22.14746 | 178631.347 | 2.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5623713 | 15.30290 | 123426.239 | 99.25 |
| ^3A2 | 2 | 0.6621909 | 18.01913 | 145334.094 | 3.61 |
| ^3A2 | 3 | 0.8212930 | 22.34852 | 180252.982 | 12.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.9571970785
2 ^1A1 -121.8574933180
3 ^1A1 -121.6705169913
1 ^3A1 -121.9771237666
2 ^3A1 -121.9087826929
3 ^3A1 -121.6760332743
1 ^1B1 -121.9598679581
2 ^1B1 -121.7145296273
3 ^1B1 -121.5458953334
1 ^3B1 -122.0056023354
2 ^3B1 -121.8043093515
3 ^3B1 -121.5434602317
1 ^1B2 -121.9598679581
2 ^1B2 -121.7145296273
3 ^1B2 -121.5458953334
1 ^3B2 -122.0056023354
2 ^3B2 -121.8043093515
3 ^3B2 -121.5434602317
1 ^1A2 -121.6705165427
2 ^1A2 -121.5313712253
3 ^1A2 -121.4245007095
1 ^3A2 -121.6760336930
2 ^3A2 -121.5762141616
3 ^3A2 -121.4171119980
Total SCF energy: -121.8811330873
Total RSTAR energy: -122.2384050213
Total CC3 energy: -122.2456857946
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2805273 | 7.63353 | 61568.615 | 95.71 |
| ^1A1 | 2 | 0.3797183 | 10.33266 | 83338.527 | 96.00 |
| ^1A1 | 3 | 0.5584457 | 15.19608 | 122564.654 | 74.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2612116 | 7.10793 | 57329.312 | 99.15 |
| ^3A1 | 2 | 0.3303386 | 8.98897 | 72500.936 | 99.40 |
| ^3A1 | 3 | 0.5624065 | 15.30386 | 123433.964 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2778540 | 7.56079 | 60981.912 | 94.12 |
| ^1B1 | 2 | 0.5225918 | 14.22045 | 114695.649 | 95.07 |
| ^1B1 | 3 | 0.6710520 | 18.26025 | 147278.884 | 31.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2332517 | 6.34710 | 51192.829 | 99.33 |
| ^3B1 | 2 | 0.4341538 | 11.81392 | 95285.734 | 99.15 |
| ^3B1 | 3 | 0.6544543 | 17.80861 | 143636.109 | 16.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2778540 | 7.56079 | 60981.912 | 94.12 |
| ^1B2 | 2 | 0.5225918 | 14.22045 | 114695.649 | 95.07 |
| ^1B2 | 3 | 0.6710520 | 18.26025 | 147278.884 | 31.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2332517 | 6.34710 | 51192.829 | 99.33 |
| ^3B2 | 2 | 0.4341538 | 11.81392 | 95285.734 | 99.15 |
| ^3B2 | 3 | 0.6544543 | 17.80861 | 143636.109 | 16.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5584544 | 15.19632 | 122566.579 | 68.61 |
| ^1A2 | 2 | 0.6719466 | 18.28460 | 147475.232 | 24.88 |
| ^1A2 | 3 | 0.7733328 | 21.04346 | 169726.940 | 1.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5624043 | 15.30380 | 123433.478 | 99.13 |
| ^3A2 | 2 | 0.6192410 | 16.85040 | 135907.682 | 2.53 |
| ^3A2 | 3 | 0.7813864 | 21.26261 | 171494.492 | 8.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.9651585391
2 ^1A1 -121.8659675233
3 ^1A1 -121.6872401339
1 ^3A1 -121.9844742287
2 ^3A1 -121.9153472232
3 ^3A1 -121.6832792658
1 ^1B1 -121.9678317580
2 ^1B1 -121.7230939618
3 ^1B1 -121.5746338182
1 ^3B1 -122.0124341016
2 ^3B1 -121.8115320409
3 ^3B1 -121.5912315209
1 ^1B2 -121.9678317580
2 ^1B2 -121.7230939618
3 ^1B2 -121.5746338182
1 ^3B2 -122.0124341016
2 ^3B2 -121.8115320409
3 ^3B2 -121.5912315209
1 ^1A2 -121.6872313638
2 ^1A2 -121.5737391899
3 ^1A2 -121.4723529474
1 ^3A2 -121.6832814829
2 ^3A2 -121.6264448243
3 ^3A2 -121.4642993871
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 23112.747 2321.074
Date and time (Linux) : Wed Oct 9 16:18:40 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 25 minutes 14 seconds
Total wall time used in DALTON: 38 minutes 41 seconds
Date and time (Linux) : Wed Oct 9 16:18:40 2019
Host name : nazare065.cluster
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