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BSE-PES/Data/diatomics/BF/TZ-FC/bf_bf-12.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:04:50 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*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 0.60 seconds
Total CPU time used in HERMIT: 0.63 seconds
Total wall time used in HERMIT: 0.16 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 16:04:50 2019
Host name : nazare020.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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.23 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -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 : 0.414 0.085
.-----------------------------------.
| --- 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 16:04:50 2019
Host name : nazare020.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 : 0.48 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 16:04:50 2019
Host name : nazare020.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5136
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8480
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -122.1782505746812433
Iter. 1: Coupled cluster CC2 energy : -122.1782320374616688
Iter. 2: Coupled cluster CC2 energy : -122.1795522588927412
Iter. 3: Coupled cluster CC2 energy : -122.1796730768848107
Iter. 4: Coupled cluster CC2 energy : -122.1796312282585717
Iter. 5: Coupled cluster CC2 energy : -122.1796284465209510
Iter. 6: Coupled cluster CC2 energy : -122.1796302378527912
Iter. 7: Coupled cluster CC2 energy : -122.1796301527783584
Iter. 8: Coupled cluster CC2 energy : -122.1796301179629580
Iter. 9: Coupled cluster CC2 energy : -122.1796301311498354
Iter. 10: Coupled cluster CC2 energy : -122.1796301338787316
CC2 energy converged to within 0.10D-07 is -122.179630133879
Final 2-norm of the CC vector function: 1.69712195D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.8811330873
Total MP2 energy: -122.1782505747
Total CC2 energy: -122.1796301339
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2823221588 7.6823767344
2 0.3852538373 10.4832901850
3 0.5906453266 16.0722769148
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.897307975068443
@@ 1 2 -121.794376296582300
@@ 1 3 -121.588984807247584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6871 %
Double Excitation Contribution : 2.3129 %
||T1||/||T2|| : 6.4989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.982194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070719 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.065967 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.048688 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.031879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1426 %
Double Excitation Contribution : 1.8574 %
||T1||/||T2|| : 7.2690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.984056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.034493 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.088571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198134
Printed all double excitations greater than 0.027257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8075 %
Double Excitation Contribution : 3.1925 %
||T1||/||T2|| : 5.5066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.983272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.055531 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | -0.040873 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | 0.069474 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.053108 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.052672 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.053108 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.052672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.196782
Printed all double excitations greater than 0.035735
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2606222586 7.0918924137
2 0.3282266488 8.9315014497
3 0.5639096430 15.3447619555
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.919007875230463
@@ 1 2 -121.851403485034055
@@ 1 3 -121.615720490874025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5158 %
Double Excitation Contribution (+/-): 0.0853 % / 0.3989 %
||T1||/||T2|| : 14.3362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.970712 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.031609 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.027842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199515
Printed all double excitations greater than 0.013917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6986 %
Double Excitation Contribution (+/-): 0.0435 % / 0.2578 %
||T1||/||T2|| : 18.1884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.975520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026109 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.012996 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.013349 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.011536 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.014076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199698
Printed all double excitations greater than 0.010979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6672 %
Double Excitation Contribution (+/-): 0.0535 % / 0.2792 %
||T1||/||T2|| : 17.3062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.996034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.018826 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.021297 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | 0.018298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199667
Printed all double excitations greater than 0.011537
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
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 0.2819554216 7.6723973083
2 0.5270806747 14.3425947497
3 0.7125456173 19.3893525599
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.897674712239990
@@ 2 2 -121.652549459148403
@@ 2 3 -121.467084516563688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9531 %
Double Excitation Contribution : 3.0469 %
||T1||/||T2|| : 5.6409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.981952 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.080727 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.093023 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196930
Printed all double excitations greater than 0.034911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9688 %
Double Excitation Contribution : 2.0312 %
||T1||/||T2|| : 6.9448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.982298 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.053447 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.038002 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.036437 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.036437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6868 %
Double Excitation Contribution : 4.3132 %
||T1||/||T2|| : 4.7101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.649591 |
| 2 1 | 3 3 | 33 | | -0.712811 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.043679 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.086406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041536
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
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 0.2321006500 6.3157799616
2 0.4348061148 11.8316762479
3 0.7045674605 19.1722558682
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.947529483913499
@@ 2 2 -121.744824019032805
@@ 2 3 -121.475062673425924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6621 %
Double Excitation Contribution (+/-): 0.0507 % / 0.2871 %
||T1||/||T2|| : 17.1747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.943792 |
| 2 1 | 2 3 | 32 | | 0.315553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.017411 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026732 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.016015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199662
Printed all double excitations greater than 0.011625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6204 %
Double Excitation Contribution (+/-): 0.0624 % / 0.3172 %
||T1||/||T2|| : 16.1996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.308306 |
| 2 1 | 2 3 | 32 | | 0.940405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.014813 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.012495 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.020982 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.020668 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.015854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199620
Printed all double excitations greater than 0.012323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1676 %
Double Excitation Contribution (+/-): 0.2080 % / 0.6244 %
||T1||/||T2|| : 10.9147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.530857 |
| 2 1 | 3 3 | 33 | | -0.820799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.022747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018247
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
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 0.2819554216 7.6723973083
2 0.5270806747 14.3425947497
3 0.7125456173 19.3893525599
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.897674712239990
@@ 3 2 -121.652549459148375
@@ 3 3 -121.467084516563588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9531 %
Double Excitation Contribution : 3.0469 %
||T1||/||T2|| : 5.6409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.981952 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.080727 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.093023 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196930
Printed all double excitations greater than 0.034911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9688 %
Double Excitation Contribution : 2.0312 %
||T1||/||T2|| : 6.9448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.982298 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.053447 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.038002 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.036437 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.036437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6868 %
Double Excitation Contribution : 4.3132 %
||T1||/||T2|| : 4.7101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.649591 |
| 3 1 | 3 3 | 33 | | -0.712811 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.043679 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.086406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041536
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
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 0.2321006500 6.3157799616
2 0.4348061148 11.8316762479
3 0.7045674605 19.1722558682
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.947529483913499
@@ 3 2 -121.744824019032777
@@ 3 3 -121.475062673425811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6621 %
Double Excitation Contribution (+/-): 0.0507 % / 0.2871 %
||T1||/||T2|| : 17.1747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.943792 |
| 3 1 | 2 3 | 32 | | 0.315553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.017411 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026732 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.016015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199662
Printed all double excitations greater than 0.011625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6204 %
Double Excitation Contribution (+/-): 0.0624 % / 0.3172 %
||T1||/||T2|| : 16.1996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.308306 |
| 3 1 | 2 3 | 32 | | 0.940405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.014813 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.012495 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.020982 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.020668 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.015854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199620
Printed all double excitations greater than 0.012323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1676 %
Double Excitation Contribution (+/-): 0.2080 % / 0.6244 %
||T1||/||T2|| : 10.9147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.530857 |
| 3 1 | 3 3 | 33 | | -0.820799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.022747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018247
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
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 0.5906458367 16.0722907954
2 0.9509878268 25.8776951340
3 0.9580897610 26.0709485952
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.588984297142730
@@ 4 2 -121.228642307079468
@@ 4 3 -121.221540372842739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1006 %
Double Excitation Contribution : 3.8994 %
||T1||/||T2|| : 4.9644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.979676 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.105816 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.052485 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.052485 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.053519 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.055318 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.040707 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.069215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.196062
Printed all double excitations greater than 0.039494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9533 %
Double Excitation Contribution : 17.0467 %
||T1||/||T2|| : 2.2060
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 | 34 | | 0.622586 |
| 3 2 | 1 1 | 19 | | 0.622588 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.364294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.182157
Printed all double excitations greater than 0.082575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7521 %
Double Excitation Contribution : 4.2479 %
||T1||/||T2|| : 4.7477
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 | 34 | | 0.666933 |
| 3 2 | 1 1 | 19 | | -0.666942 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | -0.048237 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | 0.048238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.195706
Printed all double excitations greater than 0.041221
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
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 0.5639099302 15.3447697712
2 0.9477614835 25.7899018656
3 0.9516952854 25.8969460619
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.615720203653240
@@ 4 2 -121.231868650425938
@@ 4 3 -121.227934848477744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6673 %
Double Excitation Contribution (+/-): 0.0535 % / 0.2792 %
||T1||/||T2|| : 17.3075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.996034 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.018815 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.021283 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.018302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199667
Printed all double excitations greater than 0.011536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5587 %
Double Excitation Contribution (+/-): 0.4364 % / 1.0049 %
||T1||/||T2|| : 8.2694
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 | 34 | | 0.667146 |
| 3 2 | 1 1 | 19 | | 0.667074 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 4 1 2 1 | 19 1 | (-) 19 | 0.005168 |
| 3 2 1 1 | 2 1 3 1 | 32 1 | (-) 32 | 0.005084 |
| 3 2 1 1 | 1 4 1 2 | 1 19 | (-) 1405 | -0.005169 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.019295 |
| 3 2 1 1 | 1 2 1 3 | 1 32 | (-) 2419 | -0.005085 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.019305 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.005637 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.005185 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.005539 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | -0.006501 |
| 1 2 3 1 | 3 1 1 1 | 54 1 | (-) 54 | 0.006361 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006562 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.009402 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.007556 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.009401 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.007556 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006563 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.005635 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.005186 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | -0.006501 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.005540 |
| 3 1 1 2 | 1 15 1 1 | 1 60 | (-) 4603 | 0.006362 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.011702 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.012834 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | -0.007919 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | 0.008579 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | (+) 8114 | -0.009967 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | (-) 8114 | 0.010298 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | 0.004830 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | -0.005169 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.011933 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.013338 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.014774 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.009854 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.017060 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.006042 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.007341 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.011935 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.013339 |
| 4 1 1 1 | 2 24 2 3 | 8 78 | (+) 9788 | 0.006952 |
| 4 1 1 1 | 2 24 2 3 | 8 78 | (-) 9788 | -0.007548 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.013044 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.008613 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.015419 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.007052 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | -0.010189 |
| 4 1 1 1 | 4 25 2 3 | 10 79 | (-) 9838 | 0.006104 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.014776 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.009855 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.017062 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.006165 |
| 3 1 2 1 | 5 16 1 2 | 23 43 | (+) 8123 | 0.006951 |
| 3 1 2 1 | 5 16 1 2 | 23 43 | (-) 8123 | -0.007547 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.008047 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | -0.011996 |
| 3 1 2 1 | 7 17 1 2 | 25 44 | (-) 8173 | 0.006980 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.013043 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.006164 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.008612 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.013941 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.015417 |
| 3 1 2 1 | 1 23 1 3 | 19 77 | (+) 9751 | 0.005240 |
| 3 1 2 1 | 1 23 1 3 | 19 77 | (-) 9751 | -0.005552 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.005048 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (+) 9755 | -0.006390 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | 0.007118 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.018343 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.023530 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.006028 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.007248 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.009638 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.013314 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.008138 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.010216 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.008048 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.011997 |
| 3 1 2 1 | 7 25 1 3 | 25 79 | (-) 9853 | 0.006981 |
| 2 1 3 1 | 1 15 1 2 | 34 42 | (+) 8086 | 0.005239 |
| 2 1 3 1 | 1 15 1 2 | 34 42 | (-) 8086 | -0.005551 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.005048 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (+) 8090 | -0.006389 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | 0.007118 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.018340 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.023526 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.006027 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.007247 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.009637 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.013313 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.008137 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.010215 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006466 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.007052 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | 0.010338 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | -0.010188 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | -0.006377 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | (-) 8188 | 0.006103 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.011703 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.012836 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | -0.007920 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | 0.008580 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | (+) 9779 | -0.009968 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | (-) 9779 | 0.010299 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | 0.004830 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | -0.005169 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.006043 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.007341 |
| 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | -0.010339 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.013943 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006466 |
| 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | 0.006378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.004802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5395 %
Double Excitation Contribution (+/-): 0.4440 % / 6.0165 %
||T1||/||T2|| : 3.8051
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 | 34 | | 0.659506 |
| 3 2 | 1 1 | 19 | | -0.659669 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.222708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.193432
Printed all double excitations greater than 0.050835
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -122.1796301338787316
Iter. 1: Coupled cluster CCSD energy : -122.1861348489974830
Iter. 2: Coupled cluster CCSD energy : -122.1903342003718649
Iter. 3: Coupled cluster CCSD energy : -122.1900586104481050
Iter. 4: Coupled cluster CCSD energy : -122.1899872774888962
Iter. 5: Coupled cluster CCSD energy : -122.1899924778299038
Iter. 6: Coupled cluster CCSD energy : -122.1899909342920978
Iter. 7: Coupled cluster CCSD energy : -122.1899909171913947
Iter. 8: Coupled cluster CCSD energy : -122.1899910276875829
Iter. 9: Coupled cluster CCSD energy : -122.1899910170748598
Iter. 10: Coupled cluster CCSD energy : -122.1899910149509196
CCSD energy converged to within 0.10D-07 is -122.189991014951
Final 2-norm of the CC vector function: 3.69382698D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.8811330873
Total RSTAR energy: -122.1796301339
Total CCSD energy: -122.1899910150
+--------------------------------------------+
! 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: 13665
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 0.2812376037 7.6528644891
2 0.3808127209 10.3624412605
3 0.5674627257 15.4414462541
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.908753411230037
@@ 1 2 -121.809178294048280
@@ 1 3 -121.622528289241913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2541 %
Double Excitation Contribution : 3.7459 %
||T1||/||T2|| : 5.0691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.975065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.082346 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.093410 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.078175 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.042409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2952 %
Double Excitation Contribution : 3.7048 %
||T1||/||T2|| : 5.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.975108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059236 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.127823 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.045164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5648 %
Double Excitation Contribution : 16.4352 %
||T1||/||T2|| : 2.2549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.913084 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.150741 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.203456 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.150741 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.203456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.182828
Printed all double excitations greater than 0.081081
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.2612897397 7.1100554971
2 0.3295731906 8.9681427146
3 0.5624366388 15.3046794731
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.928701275251456
@@ 1 2 -121.860417824353561
@@ 1 3 -121.627554376115668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2479 %
Double Excitation Contribution (+/-): 0.0856 % / 0.6666 %
||T1||/||T2|| : 11.4872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.971913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.043610 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.036284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4636 %
Double Excitation Contribution (+/-): 0.0420 % / 0.4943 %
||T1||/||T2|| : 13.6175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.977304 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038593 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.021623 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018774 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.016874 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.017945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2362 %
Double Excitation Contribution (+/-): 0.0590 % / 0.7048 %
||T1||/||T2|| : 11.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.994046 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.033955 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.038580 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | 0.031846 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.018440 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.018440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017479
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2784956918 7.5782532714
2 0.5247232878 14.2784469873
3 0.6920595887 18.8318993631
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.911495323115162
@@ 2 2 -121.665267727185295
@@ 2 3 -121.497931426295722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6971 %
Double Excitation Contribution : 5.3029 %
||T1||/||T2|| : 4.2258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.970312 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102193 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.130909 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.086925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9254 %
Double Excitation Contribution : 4.0746 %
||T1||/||T2|| : 4.8521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.971943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.076972 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.064701 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.042857 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.061659 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.042857 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.061659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1342 %
Double Excitation Contribution : 26.8658 %
||T1||/||T2|| : 1.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 33 | | -0.846584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.217707 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.314163 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.124946 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.164368 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.204979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.171037
Printed all double excitations greater than 0.103664
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.2328874180 6.3371890080
2 0.4344415996 11.8217572840
3 0.6940734495 18.8866993034
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.957103596981540
@@ 2 2 -121.755549415331515
@@ 2 3 -121.495917565483154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3930 %
Double Excitation Contribution (+/-): 0.0505 % / 0.5565 %
||T1||/||T2|| : 12.7964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.944190 |
| 2 1 | 2 3 | 32 | | 0.309906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026949 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.040550 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025149 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2534 %
Double Excitation Contribution (+/-): 0.0643 % / 0.6823 %
||T1||/||T2|| : 11.5301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.298843 |
| 2 1 | 2 3 | 32 | | 0.941649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021188 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018106 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.038966 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.035470 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.026415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2141 %
Double Excitation Contribution (+/-): 0.1893 % / 22.5966 %
||T1||/||T2|| : 1.8408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.468831 |
| 2 1 | 3 3 | 33 | | -0.719996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.372493 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.130642 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.106799 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.208134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.175743
Printed all double excitations greater than 0.095469
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2784956918 7.5782532714
2 0.5247232878 14.2784469873
3 0.6920595887 18.8318993631
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.911495323115176
@@ 3 2 -121.665267727185295
@@ 3 3 -121.497931426295750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6971 %
Double Excitation Contribution : 5.3029 %
||T1||/||T2|| : 4.2258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.970312 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102193 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.130909 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.086925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9254 %
Double Excitation Contribution : 4.0746 %
||T1||/||T2|| : 4.8521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.971943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.076972 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.064701 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.042857 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.061659 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.042857 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.061659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1342 %
Double Excitation Contribution : 26.8658 %
||T1||/||T2|| : 1.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 33 | | -0.846584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.217707 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.314163 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.124946 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.164368 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.204979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.171037
Printed all double excitations greater than 0.103664
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.2328874180 6.3371890080
2 0.4344415996 11.8217572840
3 0.6940734495 18.8866993034
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.957103596981540
@@ 3 2 -121.755549415331515
@@ 3 3 -121.495917565483154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3930 %
Double Excitation Contribution (+/-): 0.0505 % / 0.5565 %
||T1||/||T2|| : 12.7964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.944190 |
| 3 1 | 2 3 | 32 | | 0.309906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026949 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.040550 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025149 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2534 %
Double Excitation Contribution (+/-): 0.0643 % / 0.6823 %
||T1||/||T2|| : 11.5301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.298843 |
| 3 1 | 2 3 | 32 | | 0.941649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021188 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018106 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.038966 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.035470 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.026415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2141 %
Double Excitation Contribution (+/-): 0.1893 % / 22.5966 %
||T1||/||T2|| : 1.8408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.468831 |
| 3 1 | 3 3 | 33 | | -0.719996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.372493 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.130642 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.106799 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.208134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.175743
Printed all double excitations greater than 0.095469
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.5674638012 15.4414755210
2 0.7052074143 19.1896698973
3 0.8117638321 22.0892175217
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.622527213703421
@@ 4 2 -121.484783600685191
@@ 4 3 -121.378227182898911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2895 %
Double Excitation Contribution : 20.7105 %
||T1||/||T2|| : 1.9566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.889422 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.293653 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.198195 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.198195 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.126492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.178089
Printed all double excitations greater than 0.091018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1436 %
Double Excitation Contribution : 83.8564 %
||T1||/||T2|| : 0.4388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.386714 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.755940 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.327529 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.327529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.080358
Printed all double excitations greater than 0.183146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4045 %
Double Excitation Contribution : 97.5955 %
||T1||/||T2|| : 0.1570
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 | 34 | | -0.108275 |
| 3 2 | 1 1 | 19 | | 0.108275 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.684724 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.684724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.031013
Printed all double excitations greater than 0.197581
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.5624369464 15.3046878415
2 0.6600363163 17.9605017946
3 0.8191674741 22.2906808695
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.627554068582441
@@ 4 2 -121.529954698679916
@@ 4 3 -121.370823540872294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2362 %
Double Excitation Contribution (+/-): 0.0590 % / 0.7048 %
||T1||/||T2|| : 11.3981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.994046 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.018441 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.018441 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.033957 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.038587 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.031855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5839 %
Double Excitation Contribution (+/-): 0.1966 % / 96.2195 %
||T1||/||T2|| : 0.1928
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 | 34 | | -0.126864 |
| 2 3 | 2 1 | 35 | | -0.039747 |
| 3 2 | 1 1 | 19 | | 0.126864 |
| 3 2 | 2 1 | 20 | | 0.039747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.786708 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.394876 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.394876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.037862
Printed all double excitations greater than 0.196383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6338 %
Double Excitation Contribution (+/-): 0.2203 % / 87.1458 %
||T1||/||T2|| : 0.3803
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 | 34 | | -0.233204 |
| 3 2 | 1 1 | 19 | | -0.233204 |
| 4 1 | 1 3 | 13 | | 0.113228 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.643300 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.643300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.071088
Printed all double excitations greater than 0.186940
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -122.1899910149509196
Iter. 1: Coupled cluster CC3 energy : -122.1965734234748027
Iter. 2: Coupled cluster CC3 energy : -122.1966922949398082
Iter. 3: Coupled cluster CC3 energy : -122.1968488923728700
Iter. 4: Coupled cluster CC3 energy : -122.1968655881422876
Iter. 5: Coupled cluster CC3 energy : -122.1968607860655283
Iter. 6: Coupled cluster CC3 energy : -122.1968608528159024
Iter. 7: Coupled cluster CC3 energy : -122.1968610013155541
Iter. 8: Coupled cluster CC3 energy : -122.1968609568574351
Iter. 9: Coupled cluster CC3 energy : -122.1968609620212760
CC3 energy converged to within 0.10D-07 is -122.196860962021
Final 2-norm of the CC vector function: 2.81277620D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.8811330873
Total RSTAR energy: -122.1899910150
Total CC3 energy: -122.1968609620
+--------------------------------------------+
! 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: 13665
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= 0.567463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2806279032 7.6362736937
2 0.3797159760 10.3325973144
3 0.5586600241 15.2019125578
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.916233058831082
@@ 1 2 -121.817144985992798
@@ 1 3 -121.638200937949961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6329 %
Double Excitation Contribution : 4.3671 %
||T1||/||T2|| : 4.6796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.971852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.092541 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.099123 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.083000 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195584
Printed all double excitations greater than 0.041795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9683 %
Double Excitation Contribution : 4.0317 %
||T1||/||T2|| : 4.8789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.973733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062121 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.132813 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.046389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1412 %
Double Excitation Contribution : 24.8588 %
||T1||/||T2|| : 1.7386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.865498 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.203561 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.251515 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.203561 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.251515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.173368
Printed all double excitations greater than 0.099717
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= 0.558660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280628 7.636288
2 0.379717 10.332625
3 0.558683 15.202529
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -121.638178269176052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6329 %
Double Excitation Contribution : 4.3671 %
||T1||/||T2|| : 4.6796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.971853 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.092541 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.099123 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.083000 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195584
Printed all double excitations greater than 0.041795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9683 %
Double Excitation Contribution : 4.0317 %
||T1||/||T2|| : 4.8789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.973732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062122 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.132813 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.046389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1487 %
Double Excitation Contribution : 24.8513 %
||T1||/||T2|| : 1.7389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.865542 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.203523 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.251487 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.203523 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.251487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.173377
Printed all double excitations greater than 0.099702
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= 0.379717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280706 7.638398
2 0.379781 10.334359
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -121.817080240086142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6720 %
Double Excitation Contribution : 4.3280 %
||T1||/||T2|| : 4.7017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972061 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.091821 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.098741 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082732 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195624
Printed all double excitations greater than 0.041608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9861 %
Double Excitation Contribution : 4.0139 %
||T1||/||T2|| : 4.8901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.973816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061940 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.132516 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.046354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195945
Printed all double excitations greater than 0.040070
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280746 7.639477
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -121.916115332437315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6917 %
Double Excitation Contribution : 4.3083 %
||T1||/||T2|| : 4.7128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.091468 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.098544 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082575 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041513
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.562437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2612564034 7.1091483697
2 0.3303463419 8.9891812315
3 0.5625468225 15.3076777238
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.935604558640293
@@ 1 2 -121.866514620130772
@@ 1 3 -121.634314139496112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1358 %
Double Excitation Contribution (+/-): 0.1005 % / 0.7637 %
||T1||/||T2|| : 10.7106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.971364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046918 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.038384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018592
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 : 99.3950 %
Double Excitation Contribution (+/-): 0.0497 % / 0.5554 %
||T1||/||T2|| : 12.8172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.978110 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041717 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.022400 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019864 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.017039 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.017907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1239 %
Double Excitation Contribution (+/-): 0.0669 % / 0.8092 %
||T1||/||T2|| : 10.6370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.993514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.037304 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.040388 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | 0.033180 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.021456 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.021456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018720
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= 0.562547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261256 7.109149
2 0.330346 8.989182
3 0.562547 15.307678
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 -121.634314130157350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1358 %
Double Excitation Contribution (+/-): 0.1005 % / 0.7637 %
||T1||/||T2|| : 10.7106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.971364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046918 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.038384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018592
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 : 99.3950 %
Double Excitation Contribution (+/-): 0.0497 % / 0.5554 %
||T1||/||T2|| : 12.8172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.978110 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041717 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.022400 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019864 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.017039 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.017907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1239 %
Double Excitation Contribution (+/-): 0.0669 % / 0.8092 %
||T1||/||T2|| : 10.6370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.993514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.037304 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.040388 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | 0.033180 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.021456 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.021456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018720
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= 0.330346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261317 7.110802
2 0.330335 8.988875
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -121.866525871204260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1435 %
Double Excitation Contribution (+/-): 0.0996 % / 0.7569 %
||T1||/||T2|| : 10.7590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.971426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046648 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.038231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3996 %
Double Excitation Contribution (+/-): 0.0491 % / 0.5513 %
||T1||/||T2|| : 12.8663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.978060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041476 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.022357 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019798 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.017034 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.017915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015498
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261335 7.111274
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -121.935526432008132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1454 %
Double Excitation Contribution (+/-): 0.0993 % / 0.7552 %
||T1||/||T2|| : 10.7710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.971441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046585 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.038196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018489
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.692060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2778494348 7.5606677239
2 0.5234228964 14.2430615379
3 0.6713614052 18.2686731413
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.919011527184011
@@ 2 2 -121.673438065632709
@@ 2 3 -121.525499556796518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0096 %
Double Excitation Contribution : 5.9904 %
||T1||/||T2|| : 3.9615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.966709 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113689 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137628 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.193917
Printed all double excitations greater than 0.048951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9942 %
Double Excitation Contribution : 5.0058 %
||T1||/||T2|| : 4.3562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.967312 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.100808 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073828 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.047632 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.064401 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047632 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.064401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194930
Printed all double excitations greater than 0.044747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2272 %
Double Excitation Contribution : 68.7728 %
||T1||/||T2|| : 0.6738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 33 | | -0.541287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.592756 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.271611 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.424767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.111763
Printed all double excitations greater than 0.165859
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= 0.671361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277857 7.560869
2 0.523440 14.243531
3 0.671591 18.274918
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= 0.671591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277857 7.560868
2 0.523440 14.243526
3 0.671588 18.274850
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 -121.525272577392201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0147 %
Double Excitation Contribution : 5.9853 %
||T1||/||T2|| : 3.9633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.966736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113594 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137578 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.193922
Printed all double excitations greater than 0.048930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9997 %
Double Excitation Contribution : 5.0003 %
||T1||/||T2|| : 4.3588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.967341 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.100600 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073777 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.047626 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.064408 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047626 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.064408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194936
Printed all double excitations greater than 0.044723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.5525 %
Double Excitation Contribution : 68.4475 %
||T1||/||T2|| : 0.6790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 33 | | -0.544352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.590370 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.272480 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.423377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.112343
Printed all double excitations greater than 0.165466
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= 0.523440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277906 7.562214
2 0.523565 14.246929
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= 0.523565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277906 7.562213
2 0.523565 14.246927
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 -121.673296027051961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0502 %
Double Excitation Contribution : 5.9498 %
||T1||/||T2|| : 3.9758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.966924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112937 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137228 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.193959
Printed all double excitations greater than 0.048784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0542 %
Double Excitation Contribution : 4.9458 %
||T1||/||T2|| : 4.3840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.967621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.099115 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073285 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.047365 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.064311 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047365 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.064311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194991
Printed all double excitations greater than 0.044478
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277986 7.564377
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -121.918875201011801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1004 %
Double Excitation Contribution : 5.8996 %
||T1||/||T2|| : 3.9938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.967192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112024 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136743 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194011
Printed all double excitations greater than 0.048578
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.694073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2333555770 6.3499282640
2 0.4344781586 11.8227521035
3 0.6544758010 17.8091924776
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.963505384994491
@@ 2 2 -121.762382803456973
@@ 2 3 -121.542385161005399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3159 %
Double Excitation Contribution (+/-): 0.0587 % / 0.6254 %
||T1||/||T2|| : 12.0492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.943893 |
| 2 1 | 2 3 | 32 | | 0.309335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029797 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042586 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026310 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1421 %
Double Excitation Contribution (+/-): 0.0747 % / 0.7832 %
||T1||/||T2|| : 10.7501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.298856 |
| 2 1 | 2 3 | 32 | | 0.940992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023113 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018957 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.043545 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037045 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.027844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0621 %
Double Excitation Contribution (+/-): 0.2583 % / 83.6796 %
||T1||/||T2|| : 0.4374
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 | 46 | | -0.122163 |
| 2 1 | 1 2 | 16 | | 0.269854 |
| 2 1 | 1 3 | 31 | | -0.107781 |
| 2 1 | 3 3 | 33 | | -0.221747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.768175 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.389311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.080155
Printed all double excitations greater than 0.183235
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= 0.654476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233349 6.349758
2 0.434478 11.822743
3 0.655090 17.825897
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= 0.655090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233349 6.349760
2 0.434478 11.822743
3 0.655082 17.825678
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -121.541779329021381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3162 %
Double Excitation Contribution (+/-): 0.0587 % / 0.6251 %
||T1||/||T2|| : 12.0517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.943907 |
| 2 1 | 2 3 | 32 | | 0.309300 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029759 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042584 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026300 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1423 %
Double Excitation Contribution (+/-): 0.0747 % / 0.7830 %
||T1||/||T2|| : 10.7515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.298779 |
| 2 1 | 2 3 | 32 | | 0.941018 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023113 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018962 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.043527 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037045 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.027834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3311 %
Double Excitation Contribution (+/-): 0.2586 % / 83.4103 %
||T1||/||T2|| : 0.4418
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 | 46 | | -0.122288 |
| 2 1 | 1 2 | 16 | | 0.272308 |
| 2 1 | 1 3 | 31 | | -0.107626 |
| 2 1 | 3 3 | 33 | | -0.224438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.766272 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.389252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.080824
Printed all double excitations greater than 0.182941
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= 0.434478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233385 6.350726
2 0.434559 11.824960
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -121.762301667024772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3221 %
Double Excitation Contribution (+/-): 0.0581 % / 0.6198 %
||T1||/||T2|| : 12.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.943963 |
| 2 1 | 2 3 | 32 | | 0.309258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029539 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042400 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026226 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1502 %
Double Excitation Contribution (+/-): 0.0739 % / 0.7759 %
||T1||/||T2|| : 10.8013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.298640 |
| 2 1 | 2 3 | 32 | | 0.941118 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022918 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018864 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.043264 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036942 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.027760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018437
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233411 6.351427
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -121.963450318963197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3263 %
Double Excitation Contribution (+/-): 0.0577 % / 0.6160 %
||T1||/||T2|| : 12.1424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.944014 |
| 2 1 | 2 3 | 32 | | 0.309197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029365 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042271 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026164 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016416
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.692060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2778494348 7.5606677239
2 0.5234228964 14.2430615379
3 0.6713614052 18.2686731413
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.919011527184011
@@ 3 2 -121.673438065632723
@@ 3 3 -121.525499556796490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0096 %
Double Excitation Contribution : 5.9904 %
||T1||/||T2|| : 3.9615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.966709 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113689 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137628 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.193917
Printed all double excitations greater than 0.048951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9942 %
Double Excitation Contribution : 5.0058 %
||T1||/||T2|| : 4.3562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.967312 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.100808 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073828 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.047632 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.064401 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047632 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.064401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194930
Printed all double excitations greater than 0.044747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2272 %
Double Excitation Contribution : 68.7728 %
||T1||/||T2|| : 0.6738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 33 | | -0.541287 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.592756 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.271611 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.424767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.111763
Printed all double excitations greater than 0.165859
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= 0.671361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277857 7.560869
2 0.523440 14.243531
3 0.671591 18.274918
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= 0.671591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277857 7.560868
2 0.523440 14.243526
3 0.671588 18.274850
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 -121.525272577392172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0147 %
Double Excitation Contribution : 5.9853 %
||T1||/||T2|| : 3.9633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.966736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113594 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137578 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.193922
Printed all double excitations greater than 0.048930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9997 %
Double Excitation Contribution : 5.0003 %
||T1||/||T2|| : 4.3588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.967341 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.100600 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073777 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.047626 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.064408 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047626 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.064408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194936
Printed all double excitations greater than 0.044723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.5525 %
Double Excitation Contribution : 68.4475 %
||T1||/||T2|| : 0.6790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 33 | | -0.544352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.590370 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.272480 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.423377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.112343
Printed all double excitations greater than 0.165466
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= 0.523440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277906 7.562214
2 0.523565 14.246929
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= 0.523565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277906 7.562213
2 0.523565 14.246927
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 -121.673296027051961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0502 %
Double Excitation Contribution : 5.9498 %
||T1||/||T2|| : 3.9758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.966924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112937 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137228 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.193959
Printed all double excitations greater than 0.048784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0542 %
Double Excitation Contribution : 4.9458 %
||T1||/||T2|| : 4.3840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.967621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.099115 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073285 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.047365 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.064311 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047365 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.064311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194991
Printed all double excitations greater than 0.044478
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277986 7.564377
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -121.918875201011801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1004 %
Double Excitation Contribution : 5.8996 %
||T1||/||T2|| : 3.9938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.967192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112024 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136743 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194011
Printed all double excitations greater than 0.048578
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.694073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2333555770 6.3499282640
2 0.4344781586 11.8227521035
3 0.6544758010 17.8091924776
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.963505384994491
@@ 3 2 -121.762382803456973
@@ 3 3 -121.542385161005399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3159 %
Double Excitation Contribution (+/-): 0.0587 % / 0.6254 %
||T1||/||T2|| : 12.0492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.943893 |
| 3 1 | 2 3 | 32 | | 0.309335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029797 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042586 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026310 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1421 %
Double Excitation Contribution (+/-): 0.0747 % / 0.7832 %
||T1||/||T2|| : 10.7501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.298856 |
| 3 1 | 2 3 | 32 | | 0.940992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023113 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018957 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.043545 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037045 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.027844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0621 %
Double Excitation Contribution (+/-): 0.2583 % / 83.6796 %
||T1||/||T2|| : 0.4374
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 | 52 | | -0.122163 |
| 3 1 | 1 2 | 16 | | 0.269854 |
| 3 1 | 1 3 | 31 | | -0.107781 |
| 3 1 | 3 3 | 33 | | -0.221747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.768175 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.389311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.080155
Printed all double excitations greater than 0.183235
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= 0.654476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233349 6.349758
2 0.434478 11.822743
3 0.655090 17.825897
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= 0.655090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233349 6.349760
2 0.434478 11.822743
3 0.655082 17.825678
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -121.541779329021381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3162 %
Double Excitation Contribution (+/-): 0.0587 % / 0.6251 %
||T1||/||T2|| : 12.0517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.943907 |
| 3 1 | 2 3 | 32 | | 0.309300 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029759 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042584 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026300 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1423 %
Double Excitation Contribution (+/-): 0.0747 % / 0.7830 %
||T1||/||T2|| : 10.7515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.298779 |
| 3 1 | 2 3 | 32 | | 0.941018 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023113 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018962 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.043527 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037045 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.027834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3311 %
Double Excitation Contribution (+/-): 0.2586 % / 83.4103 %
||T1||/||T2|| : 0.4418
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 | 52 | | -0.122288 |
| 3 1 | 1 2 | 16 | | 0.272308 |
| 3 1 | 1 3 | 31 | | -0.107626 |
| 3 1 | 3 3 | 33 | | -0.224438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.766272 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.389252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.080824
Printed all double excitations greater than 0.182941
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= 0.434478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233385 6.350726
2 0.434559 11.824960
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -121.762301667024772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3221 %
Double Excitation Contribution (+/-): 0.0581 % / 0.6198 %
||T1||/||T2|| : 12.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.943963 |
| 3 1 | 2 3 | 32 | | 0.309258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029539 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042400 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026226 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1502 %
Double Excitation Contribution (+/-): 0.0739 % / 0.7759 %
||T1||/||T2|| : 10.8013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.298640 |
| 3 1 | 2 3 | 32 | | 0.941118 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022918 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018864 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.043264 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036942 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.027760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018437
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233411 6.351427
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -121.963450318963197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3263 %
Double Excitation Contribution (+/-): 0.0577 % / 0.6160 %
||T1||/||T2|| : 12.1424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.944014 |
| 3 1 | 2 3 | 32 | | 0.309197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029365 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042271 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026164 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016416
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.811764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5578299026 15.1793238040
2 0.6710396868 18.2599187384
3 0.7739951859 21.0614803792
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.639031059399954
@@ 4 2 -121.525821275192840
@@ 4 3 -121.422865776159142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.7775 %
Double Excitation Contribution : 32.2225 %
||T1||/||T2|| : 1.4503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.821964 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.398635 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.243466 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.243466 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.133203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.164654
Printed all double excitations greater than 0.113530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1221 %
Double Excitation Contribution : 74.8779 %
||T1||/||T2|| : 0.5792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.493351 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.729207 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.276230 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.276230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.100244
Printed all double excitations greater than 0.173064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4664 %
Double Excitation Contribution : 98.5336 %
||T1||/||T2|| : 0.1220
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 | 34 | | -0.084103 |
| 3 2 | 1 1 | 19 | | 0.084103 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.686281 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.686281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.024219
Printed all double excitations greater than 0.198528
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= 0.773995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557969 15.183111
2 0.671435 18.270682
3 0.774387 21.072145
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= 0.774387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557968 15.183072
2 0.671431 18.270572
3 0.774383 21.072037
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.422477838073519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9427 %
Double Excitation Contribution : 32.0573 %
||T1||/||T2|| : 1.4558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.822971 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.397113 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.243000 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.243000 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.133251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.164855
Printed all double excitations greater than 0.113238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9942 %
Double Excitation Contribution : 75.0058 %
||T1||/||T2|| : 0.5773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.492016 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.729456 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.277199 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.277199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.099988
Printed all double excitations greater than 0.173212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4705 %
Double Excitation Contribution : 98.5295 %
||T1||/||T2|| : 0.1222
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 | 34 | | -0.084222 |
| 3 2 | 1 1 | 19 | | 0.084222 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.686273 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.686273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.024253
Printed all double excitations greater than 0.198524
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= 0.671431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558325 15.192804
2 0.672455 18.298436
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= 0.672455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558322 15.192713
2 0.672445 18.298170
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 -121.524415573117764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.3662 %
Double Excitation Contribution : 31.6338 %
||T1||/||T2|| : 1.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.825546 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.393210 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.241786 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.241786 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.133351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.165368
Printed all double excitations greater than 0.112488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.6716 %
Double Excitation Contribution : 75.3284 %
||T1||/||T2|| : 0.5723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.488615 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.730067 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.279657 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.279657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.099341
Printed all double excitations greater than 0.173584
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558687 15.202637
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558686 15.202607
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 -121.638175416811436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7991 %
Double Excitation Contribution : 31.2009 %
||T1||/||T2|| : 1.4849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.828169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.389225 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.240516 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.240516 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.133426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.165890
Printed all double excitations greater than 0.111716
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.819167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5624882082 15.3060827460
2 0.6174131822 16.8006673184
3 0.7820433330 21.2804816032
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.634372753854095
@@ 4 2 -121.579447779776686
@@ 4 3 -121.414817629018984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1150 %
Double Excitation Contribution (+/-): 0.0674 % / 0.8175 %
||T1||/||T2|| : 10.5830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.993473 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.021701 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.021701 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.037590 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040533 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.033273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5131 %
Double Excitation Contribution (+/-): 0.2166 % / 97.2704 %
||T1||/||T2|| : 0.1606
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 | 34 | | -0.106247 |
| 2 3 | 2 1 | 35 | | -0.032638 |
| 3 2 | 1 1 | 19 | | 0.106247 |
| 3 2 | 2 1 | 20 | | 0.032638 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.804961 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.379806 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.379806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.031705
Printed all double excitations greater than 0.197471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6508 %
Double Excitation Contribution (+/-): 0.2487 % / 91.1005 %
||T1||/||T2|| : 0.3077
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 | 34 | | -0.181248 |
| 3 2 | 1 1 | 19 | | -0.181248 |
| 4 1 | 1 3 | 13 | | 0.130525 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.656795 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.656795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.058825
Printed all double excitations greater than 0.191154
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= 0.782043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562485 15.306008
2 0.617912 16.814242
3 0.782420 21.290718
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= 0.782420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562485 15.306009
2 0.617907 16.814111
3 0.782416 21.290624
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.414444901402419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1155 %
Double Excitation Contribution (+/-): 0.0674 % / 0.8171 %
||T1||/||T2|| : 10.5856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.993475 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.021662 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.021662 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.037585 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040529 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.033272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5238 %
Double Excitation Contribution (+/-): 0.2164 % / 97.2598 %
||T1||/||T2|| : 0.1609
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 | 34 | | -0.106473 |
| 2 3 | 2 1 | 35 | | -0.032718 |
| 3 2 | 1 1 | 19 | | 0.106473 |
| 3 2 | 2 1 | 20 | | 0.032718 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.804511 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.380226 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.380226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.031773
Printed all double excitations greater than 0.197460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6732 %
Double Excitation Contribution (+/-): 0.2480 % / 91.0788 %
||T1||/||T2|| : 0.3082
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 | 34 | | -0.181597 |
| 3 2 | 1 1 | 19 | | -0.181597 |
| 4 1 | 1 3 | 13 | | 0.130386 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.656718 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.656718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.058901
Printed all double excitations greater than 0.191130
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= 0.617907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562532 15.307277
2 0.619952 16.869739
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= 0.619952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562532 15.307282
2 0.619928 16.869108
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -121.576932614455160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1214 %
Double Excitation Contribution (+/-): 0.0670 % / 0.8116 %
||T1||/||T2|| : 10.6215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.993504 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.021576 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.021576 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.037373 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040423 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.033202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5670 %
Double Excitation Contribution (+/-): 0.2160 % / 97.2170 %
||T1||/||T2|| : 0.1623
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 | 34 | | -0.107352 |
| 2 3 | 2 1 | 35 | | -0.033119 |
| 3 2 | 1 1 | 19 | | 0.107352 |
| 3 2 | 2 1 | 20 | | 0.033119 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.802582 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.381978 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.381978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.032044
Printed all double excitations greater than 0.197416
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562545 15.307620
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -121.634316254351418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1228 %
Double Excitation Contribution (+/-): 0.0669 % / 0.8103 %
||T1||/||T2|| : 10.6304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.993510 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.021540 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.021540 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.037324 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040399 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.033186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018731
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -121.8811330873
Total MP2 energy: -122.1782505747
Total CC2 energy: -122.1796301339
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2823222 | 7.68238 | 61962.551 | 97.69 |
| ^1A1 | 2 | 0.3852538 | 10.48329 | 84553.443 | 98.14 |
| ^1A1 | 3 | 0.5906453 | 16.07228 | 129631.664 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2606223 | 7.09189 | 57199.974 | 99.52 |
| ^3A1 | 2 | 0.3282266 | 8.93150 | 72037.422 | 99.70 |
| ^3A1 | 3 | 0.5639096 | 15.34476 | 123763.860 | 99.67 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2819554 | 7.67240 | 61882.062 | 96.95 |
| ^1B1 | 2 | 0.5270807 | 14.34259 | 115680.836 | 97.97 |
| ^1B1 | 3 | 0.7125456 | 19.38935 | 156385.685 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2321006 | 6.31578 | 50940.204 | 99.66 |
| ^3B1 | 2 | 0.4348061 | 11.83168 | 95428.911 | 99.62 |
| ^3B1 | 3 | 0.7045675 | 19.17226 | 154634.682 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2819554 | 7.67240 | 61882.062 | 96.95 |
| ^1B2 | 2 | 0.5270807 | 14.34259 | 115680.836 | 97.97 |
| ^1B2 | 3 | 0.7125456 | 19.38935 | 156385.685 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2321006 | 6.31578 | 50940.204 | 99.66 |
| ^3B2 | 2 | 0.4348061 | 11.83168 | 95428.911 | 99.62 |
| ^3B2 | 3 | 0.7045675 | 19.17226 | 154634.682 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5906458 | 16.07229 | 129631.776 | 96.10 |
| ^1A2 | 2 | 0.9509878 | 25.87770 | 208717.701 | 82.95 |
| ^1A2 | 3 | 0.9580898 | 26.07095 | 210276.395 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5639099 | 15.34477 | 123763.923 | 99.67 |
| ^3A2 | 2 | 0.9477615 | 25.78990 | 208009.600 | 98.56 |
| ^3A2 | 3 | 0.9516953 | 25.89695 | 208872.970 | 93.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.8973079751
2 ^1A1 -121.7943762966
3 ^1A1 -121.5889848072
1 ^3A1 -121.9190078752
2 ^3A1 -121.8514034850
3 ^3A1 -121.6157204909
1 ^1B1 -121.8976747122
2 ^1B1 -121.6525494591
3 ^1B1 -121.4670845166
1 ^3B1 -121.9475294839
2 ^3B1 -121.7448240190
3 ^3B1 -121.4750626734
1 ^1B2 -121.8976747122
2 ^1B2 -121.6525494591
3 ^1B2 -121.4670845166
1 ^3B2 -121.9475294839
2 ^3B2 -121.7448240190
3 ^3B2 -121.4750626734
1 ^1A2 -121.5889842971
2 ^1A2 -121.2286423071
3 ^1A2 -121.2215403728
1 ^3A2 -121.6157202037
2 ^3A2 -121.2318686504
3 ^3A2 -121.2279348485
Total SCF energy: -121.8811330873
Total RSTAR energy: -122.1796301339
Total CCSD energy: -122.1899910150
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2812376 | 7.65286 | 61724.519 | 96.25 |
| ^1A1 | 2 | 0.3808127 | 10.36244 | 83578.731 | 96.30 |
| ^1A1 | 3 | 0.5674627 | 15.44145 | 124543.671 | 83.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2612897 | 7.11006 | 57346.469 | 99.25 |
| ^3A1 | 2 | 0.3295732 | 8.96814 | 72332.954 | 99.46 |
| ^3A1 | 3 | 0.5624366 | 15.30468 | 123440.573 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2784957 | 7.57825 | 61122.739 | 94.70 |
| ^1B1 | 2 | 0.5247233 | 14.27845 | 115163.449 | 95.93 |
| ^1B1 | 3 | 0.6920596 | 18.83190 | 151889.522 | 73.13 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2328874 | 6.33719 | 51112.880 | 99.39 |
| ^3B1 | 2 | 0.4344416 | 11.82176 | 95348.909 | 99.25 |
| ^3B1 | 3 | 0.6940734 | 18.88670 | 152331.513 | 77.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2784957 | 7.57825 | 61122.739 | 94.70 |
| ^1B2 | 2 | 0.5247233 | 14.27845 | 115163.449 | 95.93 |
| ^1B2 | 3 | 0.6920596 | 18.83190 | 151889.522 | 73.13 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2328874 | 6.33719 | 51112.880 | 99.39 |
| ^3B2 | 2 | 0.4344416 | 11.82176 | 95348.909 | 99.25 |
| ^3B2 | 3 | 0.6940734 | 18.88670 | 152331.513 | 77.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5674638 | 15.44148 | 124543.907 | 79.29 |
| ^1A2 | 2 | 0.7052074 | 19.18967 | 154775.136 | 16.14 |
| ^1A2 | 3 | 0.8117638 | 22.08922 | 178161.566 | 2.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5624369 | 15.30469 | 123440.640 | 99.24 |
| ^3A2 | 2 | 0.6600363 | 17.96050 | 144861.226 | 3.58 |
| ^3A2 | 3 | 0.8191675 | 22.29068 | 179786.478 | 12.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.9087534112
2 ^1A1 -121.8091782940
3 ^1A1 -121.6225282892
1 ^3A1 -121.9287012753
2 ^3A1 -121.8604178244
3 ^3A1 -121.6275543761
1 ^1B1 -121.9114953231
2 ^1B1 -121.6652677272
3 ^1B1 -121.4979314263
1 ^3B1 -121.9571035970
2 ^3B1 -121.7555494153
3 ^3B1 -121.4959175655
1 ^1B2 -121.9114953231
2 ^1B2 -121.6652677272
3 ^1B2 -121.4979314263
1 ^3B2 -121.9571035970
2 ^3B2 -121.7555494153
3 ^3B2 -121.4959175655
1 ^1A2 -121.6225272137
2 ^1A2 -121.4847836007
3 ^1A2 -121.3782271829
1 ^3A2 -121.6275540686
2 ^3A2 -121.5299546987
3 ^3A2 -121.3708235409
Total SCF energy: -121.8811330873
Total RSTAR energy: -122.1899910150
Total CC3 energy: -122.1968609620
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2807456 | 7.63948 | 61616.543 | 95.69 |
| ^1A1 | 2 | 0.3797807 | 10.33436 | 83352.233 | 95.99 |
| ^1A1 | 3 | 0.5586827 | 15.20253 | 122616.677 | 75.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2613345 | 7.11127 | 57356.299 | 99.15 |
| ^3A1 | 2 | 0.3303351 | 8.98888 | 72500.172 | 99.40 |
| ^3A1 | 3 | 0.5625468 | 15.30768 | 123464.757 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2779858 | 7.56438 | 61010.822 | 94.10 |
| ^1B1 | 2 | 0.5235649 | 14.24693 | 114909.220 | 95.05 |
| ^1B1 | 3 | 0.6715884 | 18.27485 | 147396.612 | 31.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2334106 | 6.35143 | 51227.714 | 99.33 |
| ^3B1 | 2 | 0.4345593 | 11.82496 | 95374.740 | 99.15 |
| ^3B1 | 3 | 0.6550816 | 17.82568 | 143773.799 | 16.33 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2779858 | 7.56438 | 61010.822 | 94.10 |
| ^1B2 | 2 | 0.5235649 | 14.24693 | 114909.220 | 95.05 |
| ^1B2 | 3 | 0.6715884 | 18.27485 | 147396.612 | 31.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2334106 | 6.35143 | 51227.714 | 99.33 |
| ^3B2 | 2 | 0.4345593 | 11.82496 | 95374.740 | 99.15 |
| ^3B2 | 3 | 0.6550816 | 17.82568 | 143773.799 | 16.33 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5586855 | 15.20261 | 122617.303 | 68.80 |
| ^1A2 | 2 | 0.6724454 | 18.29817 | 147584.702 | 24.67 |
| ^1A2 | 3 | 0.7743831 | 21.07204 | 169957.449 | 1.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5625447 | 15.30762 | 123464.291 | 99.12 |
| ^3A2 | 2 | 0.6199283 | 16.86911 | 136058.544 | 2.57 |
| ^3A2 | 3 | 0.7824161 | 21.29062 | 171720.475 | 8.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.9161153324
2 ^1A1 -121.8170802401
3 ^1A1 -121.6381782692
1 ^3A1 -121.9355264320
2 ^3A1 -121.8665258712
3 ^3A1 -121.6343141302
1 ^1B1 -121.9188752010
2 ^1B1 -121.6732960271
3 ^1B1 -121.5252725774
1 ^3B1 -121.9634503190
2 ^3B1 -121.7623016670
3 ^3B1 -121.5417793290
1 ^1B2 -121.9188752010
2 ^1B2 -121.6732960271
3 ^1B2 -121.5252725774
1 ^3B2 -121.9634503190
2 ^3B2 -121.7623016670
3 ^3B2 -121.5417793290
1 ^1A2 -121.6381754168
2 ^1A2 -121.5244155731
3 ^1A2 -121.4224778381
1 ^3A2 -121.6343162544
2 ^3A2 -121.5769326145
3 ^3A2 -121.4144449014
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11278.681 1197.943
Date and time (Linux) : Wed Oct 9 16:24:48 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 8 minutes 0 seconds
Total wall time used in DALTON: 19 minutes 58 seconds
Date and time (Linux) : Wed Oct 9 16:24:48 2019
Host name : nazare020.cluster
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