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BSE-PES/Data/diatomics/BF/TZ/bf_bf-28.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:44:42 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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 1.02727119 Isotope 1
5 : 0.00000000 0.00000000 -1.77272881 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7727288069
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0272711931
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.302504 0.000000 1.000000 0.000000
IC 15.302504 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 33025.90 MHz ( 1.101626 cm-1)
@ Nuclear repulsion energy : 16.071428571429 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 0.38179670 0.97043036 3.23700726
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383811 -7.698520 -1.682706 -0.799835 -0.414014
-0.206214
Huckel EWMO eigenvalues for symmetry : 2
-0.754423 -0.285477
Huckel EWMO eigenvalues for symmetry : 3
-0.754423 -0.285477
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:44:42 2019
Host name : nazare072.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.995178032 1.54D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.992713
@ MULPOP B 0.58; F -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.106034468 5.17D-01 -1.11D-01 5 1 1 0
Virial theorem: -V/T = 2.008962
@ MULPOP B 0.28; F -0.28;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.118479566 1.96D-01 -1.24D-02 5 1 1 0
Virial theorem: -V/T = 2.000856
@ MULPOP B 0.33; F -0.33;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.120982859 5.23D-02 -2.50D-03 5 1 1 0
Virial theorem: -V/T = 2.003301
@ MULPOP B 0.31; F -0.31;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.121409018 1.87D-02 -4.26D-04 5 1 1 0
Virial theorem: -V/T = 2.003078
@ MULPOP B 0.31; F -0.31;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.121481014 3.68D-03 -7.20D-05 5 1 1 0
Virial theorem: -V/T = 2.003069
@ MULPOP B 0.31; F -0.31;
-----------------------------------------------------------------------------
@ 7 -124.121483131 4.30D-04 -2.12D-06 5 1 1 0
Virial theorem: -V/T = 2.003089
@ MULPOP B 0.31; F -0.31;
-----------------------------------------------------------------------------
@ 8 -124.121483164 6.73D-05 -3.36D-08 5 1 1 0
Virial theorem: -V/T = 2.003086
@ MULPOP B 0.31; F -0.31;
-----------------------------------------------------------------------------
@ 9 -124.121483165 6.92D-06 -5.05D-10 5 1 1 0
Virial theorem: -V/T = 2.003087
@ MULPOP B 0.31; F -0.31;
-----------------------------------------------------------------------------
@ 10 -124.121483165 8.23D-07 -3.01D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.121483164658 8.23D-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 -26.32205583 -7.75899196 -1.59549165 -0.76170107 -0.43291605
0.16790586 0.20194151 0.43534061 0.53301634 0.66776027
0.78092169 1.01481474 1.13981801 1.69174550 1.80075305
1.97224186 2.00783506 2.45060358 2.58439838 2.67841305
3.12458092 3.65352045 4.26197222 5.17219083 5.98632606
2 B1 -0.66752299 0.06062113 0.29520700 0.62811738 1.00970028
1.15892288 1.83468390 1.89085468 2.11957116 2.42560737
3.07693233 4.11369658 7.37589000 7.53035058 9.09087392
9.25283741
3 B2 -0.66752299 0.06062113 0.29520700 0.62811738 1.00970028
1.15892288 1.83468390 1.89085468 2.11957116 2.42560737
3.07693233 4.11369658 7.37589000 7.53035058 9.09087392
9.25283741
4 A2 0.53301634 1.80075305 2.00783506 2.45060358 7.41196164
8.89245881
E(LUMO) : 0.06062113 au (symmetry 2)
- E(HOMO) : -0.43291605 au (symmetry 1)
------------------------------------------
gap : 0.49353718 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.381 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.121483164658
@ Nuclear repulsion: 16.071428571429
@ Electronic energy: -140.192911736086
@ Final gradient norm: 0.000000823317
Date and time (Linux) : Wed Oct 9 15:44:42 2019
Host name : nazare072.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 0.0003 0.9981 -0.0130 0.0158 -0.0059 0.0001 -0.0036
2 B :s 0.0010 -0.0076 0.1138 -0.4450 -0.8353 0.0466 0.4090
3 B :s 0.0000 0.0028 -0.0035 -0.0117 -0.0012 -0.4458 1.0105
4 B :s -0.0003 -0.0017 -0.0262 0.1569 -0.1013 2.2141 -4.2337
5 B :pz -0.0006 0.0108 0.1376 -0.3081 0.4985 0.5429 0.0596
6 B :pz 0.0023 -0.0089 -0.0424 0.0853 -0.0381 -0.6121 -0.4944
7 B :pz 0.0005 -0.0034 -0.0425 0.1255 -0.0933 0.9787 0.6677
8 B :dxx 0.0000 0.0004 -0.0050 0.0063 -0.0064 -0.0554 0.1436
9 B :dyy 0.0000 0.0004 -0.0050 0.0063 -0.0064 -0.0554 0.1436
10 B :dzz 0.0000 0.0010 0.0119 -0.0234 0.0140 -0.0665 0.1202
11 B :dxx 0.0000 0.0015 -0.0064 -0.0007 -0.0020 -0.3281 0.7612
12 B :dyy 0.0000 0.0015 -0.0064 -0.0007 -0.0020 -0.3281 0.7612
13 B :dzz 0.0006 0.0009 0.0043 -0.0120 0.0171 -0.3356 0.7813
14 B :fxxz -0.0001 0.0001 -0.0008 0.0003 -0.0013 0.0469 0.0365
15 B :fyyz -0.0001 0.0001 -0.0008 0.0003 -0.0013 0.0469 0.0365
16 B :fzzz -0.0001 0.0001 0.0046 -0.0072 0.0011 0.0469 0.0294
17 F :s 0.9948 0.0003 -0.0064 0.0020 0.0018 -0.0120 -0.0001
18 F :s -0.0180 0.0021 0.9368 0.1988 0.0747 -0.2695 -0.0399
19 F :s 0.0065 -0.0006 0.0035 -0.0019 -0.0011 0.0982 0.0168
20 F :s -0.0016 0.0019 -0.0265 0.1001 0.0242 -0.8403 -0.1971
21 F :pz -0.0017 -0.0014 -0.0561 0.8110 -0.3052 0.0919 0.1525
22 F :pz 0.0005 0.0010 -0.0126 -0.0027 0.0022 0.0559 -0.0728
23 F :pz 0.0016 -0.0005 0.0130 -0.0232 -0.0217 0.0133 0.0806
26 F :dzz 0.0014 -0.0000 0.0019 -0.0031 0.0004 0.0102 0.0007
27 F :dxx 0.0028 -0.0002 0.0025 0.0002 -0.0019 0.0787 0.0083
28 F :dyy 0.0028 -0.0002 0.0025 0.0002 -0.0019 0.0787 0.0083
29 F :dzz 0.0027 -0.0005 0.0076 -0.0144 0.0019 0.0648 0.0249
Orbital 8 9 10 11 12 13 14
1 B :s 0.0158 0.0000 0.2733 -0.4166 0.1155 -0.0296 -0.0962
2 B :s -0.2153 0.0000 1.4207 -2.5351 0.2710 -0.1273 -0.4809
3 B :s -0.2676 0.0000 0.1719 1.5597 0.3033 -0.1813 -1.2390
4 B :s 1.1539 -0.0000 -0.8283 -3.3717 -1.3506 -0.1906 1.6219
5 B :pz -0.5446 -0.0000 0.5510 -0.0226 0.2227 -3.3926 3.7760
6 B :pz -1.0872 0.0000 1.2946 1.1264 -0.5905 4.5704 -8.2357
7 B :pz 1.2518 0.0000 -0.2320 0.0809 -0.5157 0.0899 -1.2036
8 B :dxx -0.0402 0.0243 0.0332 0.2136 0.0029 0.0021 -0.1469
9 B :dyy -0.0402 -0.0243 0.0332 0.2136 0.0029 0.0021 -0.1469
10 B :dzz -0.0169 -0.0000 0.0256 0.2248 0.1290 -0.0782 -0.2048
11 B :dxx -0.3410 -0.5118 -0.2363 1.2773 0.4405 -0.0550 -0.4560
12 B :dyy -0.3410 0.5118 -0.2363 1.2773 0.4405 -0.0550 -0.4560
13 B :dzz 0.2078 0.0000 1.0247 1.8667 -0.2878 -0.2053 -1.8902
14 B :fxxz 0.0562 -0.0077 -0.0408 -0.0488 0.0577 -0.3276 0.2448
15 B :fyyz 0.0562 0.0077 -0.0408 -0.0488 0.0577 -0.3276 0.2448
16 B :fzzz 0.1091 -0.0000 0.0246 -0.0028 0.0942 -0.3662 0.3700
17 F :s 0.0157 0.0000 0.0672 0.0445 0.0289 -0.0288 -0.2701
18 F :s 0.1700 0.0000 -0.0955 0.0618 0.0366 -0.3488 -1.1823
19 F :s 0.1054 -0.0000 -0.0794 0.0414 -0.2169 -0.6709 -0.9246
20 F :s -1.0102 -0.0000 -1.7065 -1.6710 1.4315 3.6184 9.0435
21 F :pz -0.4844 0.0000 0.1304 -0.0480 -0.2996 -0.1661 -0.0078
22 F :pz 0.0809 -0.0000 -0.2135 -0.0246 -1.1056 0.1627 0.5674
23 F :pz 0.0480 0.0000 1.4260 0.7843 1.4351 -0.4736 -2.9347
24 F :dxx 0.0090 -0.0017 -0.0192 -0.0012 -0.0260 -0.0560 -0.0512
25 F :dyy 0.0090 0.0017 -0.0192 -0.0012 -0.0260 -0.0560 -0.0512
26 F :dzz 0.0078 -0.0000 -0.0047 0.0012 -0.0161 -0.0644 -0.0641
27 F :dxx 0.0934 -0.0083 -0.0276 0.0600 -0.1512 -0.4797 -0.7290
28 F :dyy 0.0934 0.0083 -0.0276 0.0600 -0.1512 -0.4797 -0.7290
29 F :dzz 0.0437 0.0000 -0.0655 0.0033 -0.1612 -0.5355 -0.7941
30 F :fxxz -0.0052 0.0003 0.0142 -0.0027 0.0717 -0.0142 -0.0220
31 F :fyyz -0.0052 -0.0003 0.0142 -0.0027 0.0717 -0.0142 -0.0220
32 F :fzzz -0.0041 0.0000 0.0158 0.0017 0.0748 -0.0137 -0.0268
Orbital 15
8 B :dxx -0.0606
9 B :dyy 0.0606
11 B :dxx 0.0658
12 B :dyy -0.0658
14 B :fxxz -0.4281
15 B :fyyz 0.4281
27 F :dxx -0.1863
28 F :dyy 0.1863
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1626 -0.7725 -0.2508 -0.1386 -0.0185 -4.6480 -0.1284
2 B :px 0.0313 0.2804 -1.8027 0.0924 -0.1638 7.0516 -0.0962
3 B :px 0.0225 -0.4899 1.4003 -0.0883 -0.3856 0.6424 0.0489
4 B :dxz -0.0209 -0.0002 -0.0150 0.0524 -0.0517 -0.0205 0.7169
5 B :dxz -0.0278 0.0093 0.0265 -1.1874 -0.6173 0.1410 -0.4965
6 B :fxxx -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699
7 B :fxyy -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699
8 B :fxzz -0.0114 -0.0186 0.1206 -0.0212 -0.0672 -0.5071 0.3445
9 F :px -0.9282 0.2744 0.0456 0.2717 -0.2233 -0.0307 -0.3032
10 F :px -0.0044 -0.0562 0.0316 0.1356 -1.3597 0.0454 0.0174
11 F :px -0.0225 0.1153 -0.0233 0.2333 1.9188 -0.2063 0.3048
12 F :dxz 0.0025 0.0019 0.0026 0.0103 0.0110 -0.0012 -0.0093
13 F :dxz 0.0162 0.0067 0.0180 -0.0138 0.0303 -0.0118 -0.3670
14 F :fxxx 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043
15 F :fxyy 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043
16 F :fxzz -0.0017 0.0041 -0.0043 -0.0092 0.0938 -0.0024 -0.0019
Orbital 8 9 10 11
1 B :px -0.0000 0.2119 -0.3333 -0.3236
2 B :px -0.0000 -0.0516 5.5251 0.2156
3 B :px -0.0000 -0.1885 -0.6114 0.2272
4 B :dxz 0.0000 0.9039 -0.0153 0.3662
5 B :dxz -0.0000 -0.7340 0.1296 0.4452
6 B :fxxx -0.2041 0.0827 -0.8709 -0.0538
7 B :fxyy 0.6123 0.0827 -0.8709 -0.0538
8 B :fxzz 0.0000 -0.5117 -0.7370 0.5960
9 F :px 0.0000 -0.0419 0.0326 -0.3769
10 F :px -0.0000 0.2043 -0.0011 0.6003
11 F :px 0.0000 0.4393 -0.2086 -0.7122
12 F :dxz 0.0000 0.0175 0.0037 0.0010
13 F :dxz -0.0000 0.0375 0.0573 1.1707
14 F :fxxx -0.0009 -0.0197 0.0001 -0.0457
15 F :fxyy 0.0028 -0.0197 0.0001 -0.0457
16 F :fxzz -0.0000 -0.0009 0.0013 -0.0332
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1626 -0.7725 -0.2508 -0.1386 -0.0185 -4.6480 -0.1284
2 B :py 0.0313 0.2804 -1.8027 0.0924 -0.1638 7.0516 -0.0962
3 B :py 0.0225 -0.4899 1.4003 -0.0883 -0.3856 0.6424 0.0489
4 B :dyz -0.0209 -0.0002 -0.0150 0.0524 -0.0517 -0.0205 0.7169
5 B :dyz -0.0278 0.0093 0.0265 -1.1874 -0.6173 0.1410 -0.4965
6 B :fxxy -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699
7 B :fyyy -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699
8 B :fyzz -0.0114 -0.0186 0.1206 -0.0212 -0.0672 -0.5071 0.3445
9 F :py -0.9282 0.2744 0.0456 0.2717 -0.2233 -0.0307 -0.3032
10 F :py -0.0044 -0.0562 0.0316 0.1356 -1.3597 0.0454 0.0174
11 F :py -0.0225 0.1153 -0.0233 0.2333 1.9188 -0.2063 0.3048
12 F :dyz 0.0025 0.0019 0.0026 0.0103 0.0110 -0.0012 -0.0093
13 F :dyz 0.0162 0.0067 0.0180 -0.0138 0.0303 -0.0118 -0.3670
14 F :fxxy 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043
15 F :fyyy 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043
16 F :fyzz -0.0017 0.0041 -0.0043 -0.0092 0.0938 -0.0024 -0.0019
Orbital 8 9 10 11
1 B :py 0.0000 0.2119 -0.3333 -0.3236
2 B :py -0.0000 -0.0516 5.5251 0.2156
3 B :py -0.0000 -0.1885 -0.6114 0.2272
4 B :dyz 0.0000 0.9039 -0.0153 0.3662
5 B :dyz -0.0000 -0.7340 0.1296 0.4452
6 B :fxxy 0.6123 0.0827 -0.8709 -0.0538
7 B :fyyy -0.2041 0.0827 -0.8709 -0.0538
8 B :fyzz 0.0000 -0.5117 -0.7370 0.5960
9 F :py 0.0000 -0.0419 0.0326 -0.3769
10 F :py -0.0000 0.2043 -0.0011 0.6003
11 F :py 0.0000 0.4393 -0.2086 -0.7122
12 F :dyz 0.0000 0.0175 0.0037 0.0010
13 F :dyz -0.0000 0.0375 0.0573 1.1707
14 F :fxxy 0.0028 -0.0197 0.0001 -0.0457
15 F :fyyy -0.0009 -0.0197 0.0001 -0.0457
16 F :fyzz -0.0000 -0.0009 0.0013 -0.0332
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0486 -0.1213 -1.1911 0.0211 0.0247 -0.0024
2 B :dxy -1.0236 0.1315 0.6093 -0.1360 0.0150 0.0519
3 B :fxyz -0.0154 -0.8562 0.0812 -0.5439 0.1024 0.0824
4 F :dxy -0.0033 0.0043 0.0009 -0.0065 -0.0484 1.1626
5 F :dxy -0.0166 -0.3725 0.0358 0.9596 0.0022 -0.6028
6 F :fxyz 0.0006 0.0098 0.0063 0.0051 1.0035 0.0502
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:44:42 2019
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -124.4788263915547759
Iter. 1: Coupled cluster CC2 energy : -124.4784226861246452
Iter. 2: Coupled cluster CC2 energy : -124.4840862824858760
Iter. 3: Coupled cluster CC2 energy : -124.4868024068474455
Iter. 4: Coupled cluster CC2 energy : -124.4868698995423983
Iter. 5: Coupled cluster CC2 energy : -124.4868761885681891
Iter. 6: Coupled cluster CC2 energy : -124.4869095966040220
Iter. 7: Coupled cluster CC2 energy : -124.4869135349182443
Iter. 8: Coupled cluster CC2 energy : -124.4869113838383043
Iter. 9: Coupled cluster CC2 energy : -124.4869113136883811
Iter. 10: Coupled cluster CC2 energy : -124.4869113497835826
Iter. 11: Coupled cluster CC2 energy : -124.4869113210258860
Iter. 12: Coupled cluster CC2 energy : -124.4869113173966753
CC2 energy converged to within 0.10D-07 is -124.486911317397
Final 2-norm of the CC vector function: 2.49879098D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1214831647
Total MP2 energy: -124.4788263916
Total CC2 energy: -124.4869113174
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3306166444 8.9965365359
2 0.3379120616 9.1950549379
3 0.3810476753 10.3688346950
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.156294673035319
@@ 1 2 -124.148999255778364
@@ 1 3 -124.105863642094079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9446 %
Double Excitation Contribution : 7.0554 %
||T1||/||T2|| : 3.6295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.654687 |
| 3 3 | 1 1 | 151 | | 0.654676 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 4 | 136 84 | 9264 | 0.055481 |
| 3 1 3 1 | 1 3 1 4 | 151 84 | 11409 | -0.055480 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.090015 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.090012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.192816
Printed all double excitations greater than 0.053124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5227 %
Double Excitation Contribution : 7.4773 %
||T1||/||T2|| : 3.5176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.504767 |
| 2 2 | 1 1 | 136 | | 0.539623 |
| 3 3 | 1 1 | 151 | | 0.539701 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.075881 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.127230 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.075891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.192377
Printed all double excitations greater than 0.054689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3739 %
Double Excitation Contribution : 5.6261 %
||T1||/||T2|| : 4.0956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.686052 |
| 1 1 | 2 5 | 110 | | 0.347861 |
| 2 2 | 1 1 | 136 | | 0.391921 |
| 3 3 | 1 1 | 151 | | 0.391940 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.057857 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.097018 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.057859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.194292
Printed all double excitations greater than 0.047439
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3012168105 8.1965263614
2 0.3156128822 8.5882633998
3 0.3243923383 8.8271645536
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.185694506880822
@@ 1 2 -124.171298435174464
@@ 1 3 -124.162518979048087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2592 %
Double Excitation Contribution (+/-): 0.2498 % / 0.4910 %
||T1||/||T2|| : 11.5754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.865737 |
| 1 1 | 3 5 | 111 | | -0.405256 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.019711 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.017307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5791 %
Double Excitation Contribution (+/-): 1.2156 % / 1.2053 %
||T1||/||T2|| : 6.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.652504 |
| 3 3 | 1 1 | 151 | | 0.652666 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.066236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3120 %
Double Excitation Contribution (+/-): 0.7694 % / 1.9186 %
||T1||/||T2|| : 6.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.668911 |
| 3 3 | 1 1 | 151 | | 0.668451 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.076129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032790
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2234736180 6.0810264813
2 0.4457854896 12.1304402321
3 0.4576172486 12.4523987718
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.263437699356686
@@ 2 2 -124.041125827818718
@@ 2 3 -124.029294068831632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6885 %
Double Excitation Contribution : 3.3115 %
||T1||/||T2|| : 5.4035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.936448 |
| 2 1 | 2 5 | 62 | | 0.233301 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.036645 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.046338 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.039842 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.045933 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052375 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.044756 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.044756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196661
Printed all double excitations greater than 0.036395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5751 %
Double Excitation Contribution : 6.4249 %
||T1||/||T2|| : 3.8164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.731176 |
| 2 1 | 2 4 | 47 | | 0.218047 |
| 2 1 | 1 5 | 61 | | 0.268484 |
| 2 1 | 2 5 | 62 | | -0.509202 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.056469 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.067403 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.062908 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.069400 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.063136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.193468
Printed all double excitations greater than 0.050695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2362 %
Double Excitation Contribution : 4.7638 %
||T1||/||T2|| : 4.4712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.431669 |
| 2 1 | 1 4 | 46 | | 0.439048 |
| 2 1 | 2 5 | 62 | | 0.728125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.049608 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.048173 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.080318 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.054271 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.044340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043652
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1144813904 3.1151970997
2 0.4124891554 11.2244008895
3 0.4443743191 12.0920403296
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.372429926972131
@@ 2 2 -124.074422162014628
@@ 2 3 -124.042536998312158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6480 %
Double Excitation Contribution (+/-): 0.0827 % / 0.2693 %
||T1||/||T2|| : 16.8251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.928578 |
| 2 1 | 2 5 | 62 | | 0.355242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.011908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199648
Printed all double excitations greater than 0.011866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7413 %
Double Excitation Contribution (+/-): 0.6856 % / 1.5731 %
||T1||/||T2|| : 6.5783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.877644 |
| 2 1 | 2 4 | 47 | | 0.277904 |
| 2 1 | 2 5 | 62 | | 0.296324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.033195 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.043970 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.040956 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.044289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197728
Printed all double excitations greater than 0.030058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0269 %
Double Excitation Contribution (+/-): 0.2312 % / 0.7420 %
||T1||/||T2|| : 10.0876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.270295 |
| 2 1 | 1 4 | 46 | | -0.257187 |
| 2 1 | 1 5 | 61 | | -0.316274 |
| 2 1 | 2 5 | 62 | | 0.851577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.023628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019730
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2234736180 6.0810264813
2 0.4457854896 12.1304402321
3 0.4576172486 12.4523987718
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.263437699356686
@@ 3 2 -124.041125827818703
@@ 3 3 -124.029294068831618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6885 %
Double Excitation Contribution : 3.3115 %
||T1||/||T2|| : 5.4035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.936448 |
| 3 1 | 2 5 | 62 | | 0.233301 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.036645 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.039842 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.046338 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.045933 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052375 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.044756 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.044756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196661
Printed all double excitations greater than 0.036395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5751 %
Double Excitation Contribution : 6.4249 %
||T1||/||T2|| : 3.8164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.731176 |
| 3 1 | 2 4 | 47 | | 0.218047 |
| 3 1 | 1 5 | 61 | | 0.268484 |
| 3 1 | 2 5 | 62 | | -0.509202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.056469 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.062908 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.067403 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.069400 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.063136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.193468
Printed all double excitations greater than 0.050695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2362 %
Double Excitation Contribution : 4.7638 %
||T1||/||T2|| : 4.4712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.431669 |
| 3 1 | 1 4 | 46 | | 0.439048 |
| 3 1 | 2 5 | 62 | | 0.728125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.048173 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.049608 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.080318 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.044340 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.054271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043652
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1144813904 3.1151970997
2 0.4124891554 11.2244008895
3 0.4443743191 12.0920403296
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.372429926972131
@@ 3 2 -124.074422162014628
@@ 3 3 -124.042536998312130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6480 %
Double Excitation Contribution (+/-): 0.0827 % / 0.2693 %
||T1||/||T2|| : 16.8251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.928578 |
| 3 1 | 2 5 | 62 | | 0.355242 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.011908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199648
Printed all double excitations greater than 0.011866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7413 %
Double Excitation Contribution (+/-): 0.6856 % / 1.5731 %
||T1||/||T2|| : 6.5783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.877644 |
| 3 1 | 2 4 | 47 | | 0.277904 |
| 3 1 | 2 5 | 62 | | 0.296324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.033195 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.044289 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.043970 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.040956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197728
Printed all double excitations greater than 0.030058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0269 %
Double Excitation Contribution (+/-): 0.2312 % / 0.7420 %
||T1||/||T2|| : 10.0876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.270295 |
| 3 1 | 1 4 | 46 | | -0.257187 |
| 3 1 | 1 5 | 61 | | -0.316274 |
| 3 1 | 2 5 | 62 | | 0.851577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.023628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019730
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3306172110 8.9965519549
2 0.3315686787 9.0224427071
3 0.6028247422 16.4036956722
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.156294106396871
@@ 4 2 -124.155342638733345
@@ 4 3 -123.884086575163323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3774 %
Double Excitation Contribution : 8.6226 %
||T1||/||T2|| : 3.2554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.649161 |
| 3 2 | 1 1 | 31 | | 0.649116 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.085546 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.085552 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.092957 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.092951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.191183
Printed all double excitations greater than 0.058728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0050 %
Double Excitation Contribution : 7.9950 %
||T1||/||T2|| : 3.3923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.651391 |
| 3 2 | 1 1 | 31 | | -0.651308 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.082194 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.082204 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.082205 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.082193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.191838
Printed all double excitations greater than 0.056551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2553 %
Double Excitation Contribution : 8.7447 %
||T1||/||T2|| : 3.2304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.646589 |
| 3 2 | 2 1 | 32 | | 0.646625 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.090750 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.090756 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.082630 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.082625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.191055
Printed all double excitations greater than 0.059143
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3243912518 8.8271349875
2 0.3309856524 9.0065777560
3 0.6037118434 16.4278349242
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.162520065581660
@@ 4 2 -124.155925664976976
@@ 4 3 -123.883199473947727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3119 %
Double Excitation Contribution (+/-): 0.7694 % / 1.9186 %
||T1||/||T2|| : 6.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.668654 |
| 3 2 | 1 1 | 31 | | 0.668713 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036159 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.036156 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.039971 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.039974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0700 %
Double Excitation Contribution (+/-): 0.7967 % / 2.1333 %
||T1||/||T2|| : 5.7558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.669296 |
| 3 2 | 1 1 | 31 | | -0.669289 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.038375 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.038375 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.046023 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.046022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7412 %
Double Excitation Contribution (+/-): 1.0192 % / 2.2396 %
||T1||/||T2|| : 5.4485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.667487 |
| 3 2 | 2 1 | 32 | | 0.667120 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.036349 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.046257 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.046229 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.042035 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.036370 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.042061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036104
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.4869113173966753
Iter. 1: Coupled cluster CCSD energy : -124.4789612926958711
Iter. 2: Coupled cluster CCSD energy : -124.4875448155808897
Iter. 3: Coupled cluster CCSD energy : -124.4914651440321904
Iter. 4: Coupled cluster CCSD energy : -124.4908424822558857
Iter. 5: Coupled cluster CCSD energy : -124.4909133540505763
Iter. 6: Coupled cluster CCSD energy : -124.4908494351954147
Iter. 7: Coupled cluster CCSD energy : -124.4908370098420960
Iter. 8: Coupled cluster CCSD energy : -124.4908343805155795
Iter. 9: Coupled cluster CCSD energy : -124.4908345985799940
Iter. 10: Coupled cluster CCSD energy : -124.4908338370931347
Iter. 11: Coupled cluster CCSD energy : -124.4908338845460065
Iter. 12: Coupled cluster CCSD energy : -124.4908338210300940
Iter. 13: Coupled cluster CCSD energy : -124.4908338246114710
CCSD energy converged to within 0.10D-07 is -124.490833824611
Final 2-norm of the CC vector function: 6.65928983D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1214831647
Total RSTAR energy: -124.4869113174
Total CCSD energy: -124.4908338246
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3454728541 9.4007945680
2 0.3580649465 9.7434428300
3 0.4010957860 10.9143715384
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.145360970474300
@@ 1 2 -124.132768878161059
@@ 1 3 -124.089738038589928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0287 %
Double Excitation Contribution : 9.9713 %
||T1||/||T2|| : 3.0048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.642281 |
| 3 3 | 1 1 | 151 | | 0.642281 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.101936 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.075606 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.101936 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.075606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.189767
Printed all double excitations greater than 0.063155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4487 %
Double Excitation Contribution : 5.5513 %
||T1||/||T2|| : 4.1248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.773681 |
| 1 1 | 2 5 | 110 | | -0.215380 |
| 2 2 | 1 1 | 136 | | 0.343710 |
| 3 3 | 1 1 | 151 | | 0.343710 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.056192 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.066614 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.048061 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.048061 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.048181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.194369
Printed all double excitations greater than 0.047122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1522 %
Double Excitation Contribution : 12.8478 %
||T1||/||T2|| : 2.6045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.222775 |
| 1 1 | 2 5 | 110 | | 0.521540 |
| 2 2 | 1 1 | 136 | | 0.492343 |
| 3 3 | 1 1 | 151 | | 0.492343 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.128754 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.134600 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.128754 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.134600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.186711
Printed all double excitations greater than 0.071688
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3086049675 8.3975683406
2 0.3287465912 8.9456498012
3 0.3407352739 9.2718784521
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.182228857079309
@@ 1 2 -124.162087233399347
@@ 1 3 -124.150098550705479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0284 %
Double Excitation Contribution (+/-): 0.1995 % / 0.7721 %
||T1||/||T2|| : 10.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.887548 |
| 1 1 | 3 5 | 111 | | -0.417402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.025428 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.028395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7710 %
Double Excitation Contribution (+/-): 0.8898 % / 1.3393 %
||T1||/||T2|| : 6.6229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.664089 |
| 3 3 | 1 1 | 151 | | 0.664090 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.041921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.197758
Printed all double excitations greater than 0.029860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6505 %
Double Excitation Contribution (+/-): 0.6334 % / 1.7161 %
||T1||/||T2|| : 6.4468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.668437 |
| 3 3 | 1 1 | 151 | | 0.668437 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.050440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030656
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2250466796 6.1238316645
2 0.4482158540 12.1965738134
3 0.4624177703 12.5830276136
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.265787144985140
@@ 2 2 -124.042617970567179
@@ 2 3 -124.028416054294652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4450 %
Double Excitation Contribution : 5.5550 %
||T1||/||T2|| : 4.1233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.925332 |
| 2 1 | 2 5 | 62 | | 0.239165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087386 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.097310 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048209 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063879 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194366
Printed all double excitations greater than 0.047138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1700 %
Double Excitation Contribution : 10.8300 %
||T1||/||T2|| : 2.8694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.499155 |
| 2 1 | 1 5 | 61 | | 0.266844 |
| 2 1 | 2 5 | 62 | | -0.730567 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.082673 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.198463 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.072154 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.075077 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.091930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.188860
Printed all double excitations greater than 0.065818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1814 %
Double Excitation Contribution : 9.8186 %
||T1||/||T2|| : 3.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.408549 |
| 2 1 | 1 4 | 46 | | 0.679511 |
| 2 1 | 2 5 | 62 | | 0.463193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.089433 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118832 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.078753 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.085380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.189928
Printed all double excitations greater than 0.062669
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1217590146 3.3132313275
2 0.4222140433 11.4890285517
3 0.4499126046 12.2427447453
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.369074810002942
@@ 2 2 -124.068619781289399
@@ 2 3 -124.040921219987325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4609 %
Double Excitation Contribution (+/-): 0.0781 % / 0.4611 %
||T1||/||T2|| : 13.5824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.927585 |
| 2 1 | 2 5 | 62 | | 0.355235 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.022423 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6343 %
Double Excitation Contribution (+/-): 0.5183 % / 1.8474 %
||T1||/||T2|| : 6.4242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.871667 |
| 2 1 | 2 4 | 47 | | 0.284765 |
| 2 1 | 2 5 | 62 | | 0.286634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 12 4 4 | 46 93 | (+) 9982 | 0.031244 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.033388 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.043045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.030762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4759 %
Double Excitation Contribution (+/-): 0.1772 % / 1.3468 %
||T1||/||T2|| : 8.0383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.220385 |
| 2 1 | 1 4 | 46 | | -0.262687 |
| 2 1 | 1 5 | 61 | | -0.315281 |
| 2 1 | 2 5 | 62 | | 0.861941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027742 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.038389 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.026593 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.035746 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.030633 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.025260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024691
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2250466796 6.1238316645
2 0.4482158540 12.1965738134
3 0.4624177703 12.5830276136
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.265787144985126
@@ 3 2 -124.042617970567179
@@ 3 3 -124.028416054294667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4450 %
Double Excitation Contribution : 5.5550 %
||T1||/||T2|| : 4.1233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.925332 |
| 3 1 | 2 5 | 62 | | 0.239165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087386 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.097310 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048209 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063879 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194366
Printed all double excitations greater than 0.047138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1700 %
Double Excitation Contribution : 10.8300 %
||T1||/||T2|| : 2.8694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.499155 |
| 3 1 | 1 5 | 61 | | 0.266844 |
| 3 1 | 2 5 | 62 | | -0.730567 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.082673 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.198463 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.072154 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.091930 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.075077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.188860
Printed all double excitations greater than 0.065818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1814 %
Double Excitation Contribution : 9.8186 %
||T1||/||T2|| : 3.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.408549 |
| 3 1 | 1 4 | 46 | | 0.679511 |
| 3 1 | 2 5 | 62 | | 0.463193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.089433 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118832 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.085380 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.078753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.189928
Printed all double excitations greater than 0.062669
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1217590146 3.3132313275
2 0.4222140433 11.4890285517
3 0.4499126046 12.2427447453
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.369074810002942
@@ 3 2 -124.068619781289399
@@ 3 3 -124.040921219987339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4609 %
Double Excitation Contribution (+/-): 0.0781 % / 0.4611 %
||T1||/||T2|| : 13.5824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.927585 |
| 3 1 | 2 5 | 62 | | 0.355235 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.022423 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6343 %
Double Excitation Contribution (+/-): 0.5183 % / 1.8474 %
||T1||/||T2|| : 6.4242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.871667 |
| 3 1 | 2 4 | 47 | | 0.284765 |
| 3 1 | 2 5 | 62 | | 0.286634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 12 4 4 | 46 93 | (+) 9982 | 0.031244 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.033388 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.043045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.030762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4759 %
Double Excitation Contribution (+/-): 0.1772 % / 1.3468 %
||T1||/||T2|| : 8.0383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.220385 |
| 3 1 | 1 4 | 46 | | -0.262687 |
| 3 1 | 1 5 | 61 | | -0.315281 |
| 3 1 | 2 5 | 62 | | 0.861941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027742 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.038389 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025260 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.026593 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.035746 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.030633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024691
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3454734171 9.4008098866
2 0.3505431860 9.5387653175
3 0.4267358222 11.6120724147
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.145360407527363
@@ 4 2 -124.140290638570988
@@ 4 3 -124.064098002386942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4710 %
Double Excitation Contribution : 12.5290 %
||T1||/||T2|| : 2.6422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.633095 |
| 3 2 | 1 1 | 31 | | 0.633095 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.200993 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.074529 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.074529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.187052
Printed all double excitations greater than 0.070793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0607 %
Double Excitation Contribution : 6.9393 %
||T1||/||T2|| : 3.6621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.654301 |
| 3 2 | 1 1 | 31 | | -0.654301 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.057015 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.057015 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.057015 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.057015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.192936
Printed all double excitations greater than 0.052685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6175 %
Double Excitation Contribution : 86.3825 %
||T1||/||T2|| : 0.3970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.159379 |
| 3 2 | 1 1 | 31 | | 0.159379 |
| 4 1 | 1 5 | 25 | | 0.279823 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.814674 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.289972 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.289972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.073804
Printed all double excitations greater than 0.185884
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3407349269 9.2718690104
2 0.3435683071 9.3489692061
3 0.4102117719 11.1624301316
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.150098897683947
@@ 4 2 -124.147265517537804
@@ 4 3 -124.080622052749632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6504 %
Double Excitation Contribution (+/-): 0.6334 % / 1.7162 %
||T1||/||T2|| : 6.4468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.668437 |
| 3 2 | 1 1 | 31 | | 0.668437 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.008260 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.006911 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.011396 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.014617 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.006366 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.006559 |
| 1 2 3 1 | 7 1 1 3 | 88 31 | (-) 3328 | 0.006860 |
| 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.007192 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.015271 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006675 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.015271 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006675 |
| 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.007192 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | -0.008260 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.006911 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.006366 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.011396 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.014617 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.006559 |
| 3 1 1 2 | 1 19 3 1 | 31 94 | (-) 10075 | 0.006860 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | -0.007683 |
| 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | 0.008666 |
| 4 1 1 1 | 3 3 5 4 | 27 84 | (-) 16671 | -0.006929 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.009510 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.026919 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.026437 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.028290 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.025584 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.010155 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.007195 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.012431 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.008051 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.011086 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022616 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.006719 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010301 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.014156 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.012102 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.015192 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.009659 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.010362 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.006236 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.011693 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.008764 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006668 |
| 4 1 1 1 | 3 7 2 4 | 9 88 | (-) 16893 | 0.008479 |
| 4 1 1 1 | 2 18 2 5 | 8 126 | (+) 19172 | 0.006887 |
| 4 1 1 1 | 2 18 2 5 | 8 126 | (-) 19172 | -0.009742 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.015166 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.021148 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.010918 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.013922 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022616 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.006719 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.014156 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.015192 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027824 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.007252 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.017402 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.020731 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | -0.006429 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.009659 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.010362 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.006236 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.011693 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.008764 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006668 |
| 4 1 1 1 | 6 21 4 5 | 24 129 | (-) 19368 | 0.008479 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.007858 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.012102 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.007683 |
| 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | 0.008651 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.007858 |
| 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | 0.008666 |
| 3 1 2 1 | 12 17 1 5 | 42 125 | (-) 19146 | -0.006929 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.009510 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.026919 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.026437 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.028290 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.025584 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.010155 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.007195 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.012431 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.008051 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.011086 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010301 |
| 2 1 3 1 | 8 3 1 4 | 53 84 | (+) 16697 | 0.006887 |
| 2 1 3 1 | 8 3 1 4 | 53 84 | (-) 16697 | -0.009742 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.015166 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.021148 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.010918 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.013922 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027824 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.007252 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.017402 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.020731 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | -0.006429 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.007155 |
| 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | 0.008651 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.007155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.006131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2479 %
Double Excitation Contribution (+/-): 0.6815 % / 4.0707 %
||T1||/||T2|| : 4.4770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.661855 |
| 3 2 | 1 1 | 31 | | -0.661855 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.127432 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.048953 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.048953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.195190
Printed all double excitations greater than 0.043599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.6002 %
Double Excitation Contribution (+/-): 1.5627 % / 70.8371 %
||T1||/||T2|| : 0.6174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.356931 |
| 3 2 | 1 1 | 31 | | -0.356931 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.728042 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.274000 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.274000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.105072
Printed all double excitations greater than 0.170176
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.4908338246114710
Iter. 1: Coupled cluster CC3 energy : -124.5051991342496223
Iter. 2: Coupled cluster CC3 energy : -124.5044713665379419
Iter. 3: Coupled cluster CC3 energy : -124.5052607592500635
Iter. 4: Coupled cluster CC3 energy : -124.5055649581703392
Iter. 5: Coupled cluster CC3 energy : -124.5055385756878792
Iter. 6: Coupled cluster CC3 energy : -124.5055255425864260
Iter. 7: Coupled cluster CC3 energy : -124.5055298244368771
Iter. 8: Coupled cluster CC3 energy : -124.5055287181132542
Iter. 9: Coupled cluster CC3 energy : -124.5055287398610062
Iter. 10: Coupled cluster CC3 energy : -124.5055287386800273
CC3 energy converged to within 0.10D-07 is -124.505528738680
Final 2-norm of the CC vector function: 2.13002392D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1214831647
Total RSTAR energy: -124.4908338246
Total CC3 energy: -124.5055287387
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.401096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3332201890 9.0673825883
2 0.3447930496 9.3822961451
3 0.3866382012 10.5209606436
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.172308549722061
@@ 1 2 -124.160735689099454
@@ 1 3 -124.118890537461269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5893 %
Double Excitation Contribution : 16.4107 %
||T1||/||T2|| : 2.2569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.615588 |
| 3 3 | 1 1 | 151 | | 0.615588 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.097714 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.097714 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.137395 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.098926 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.137395 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.098926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9134
Printed all single excitations greater than 0.182854
Printed all double excitations greater than 0.081020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5500 %
Double Excitation Contribution : 9.4500 %
||T1||/||T2|| : 3.0955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.735878 |
| 2 2 | 1 1 | 136 | | 0.371721 |
| 3 3 | 1 1 | 151 | | 0.371721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.066386 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.076551 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.076551 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.062114 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.107713 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.062114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.190316
Printed all double excitations greater than 0.061482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9741 %
Double Excitation Contribution : 20.0259 %
||T1||/||T2|| : 1.9984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.385102 |
| 1 1 | 2 5 | 110 | | 0.545419 |
| 2 2 | 1 1 | 136 | | 0.386351 |
| 3 3 | 1 1 | 151 | | 0.386351 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.116051 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.177205 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.163898 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.177205 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.163898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.178857
Printed all double excitations greater than 0.089501
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= 0.386638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333328 9.070307
2 0.344947 9.386472
3 0.386747 10.523909
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= 0.386747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333328 9.070303
2 0.344946 9.386453
3 0.386746 10.523899
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.118782539105808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6370 %
Double Excitation Contribution : 16.3630 %
||T1||/||T2|| : 2.2608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.615774 |
| 3 3 | 1 1 | 151 | | 0.615774 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.097369 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.097369 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.137258 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.098860 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.137258 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.098860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9135
Printed all single excitations greater than 0.182907
Printed all double excitations greater than 0.080902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5964 %
Double Excitation Contribution : 9.4036 %
||T1||/||T2|| : 3.1039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.736159 |
| 2 2 | 1 1 | 136 | | 0.371673 |
| 3 3 | 1 1 | 151 | | 0.371673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.066410 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.076302 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.076302 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.061793 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.107000 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.061793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.190364
Printed all double excitations greater than 0.061331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0227 %
Double Excitation Contribution : 19.9773 %
||T1||/||T2|| : 2.0014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.383686 |
| 1 1 | 2 5 | 110 | | 0.545176 |
| 2 2 | 1 1 | 136 | | 0.387466 |
| 3 3 | 1 1 | 151 | | 0.387466 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.115578 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.176957 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.163776 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.176957 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.163776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.178911
Printed all double excitations greater than 0.089392
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= 0.344946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333641 9.078829
2 0.345370 9.398001
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= 0.345370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333640 9.078815
2 0.345368 9.397931
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.160161122068700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8290 %
Double Excitation Contribution : 16.1710 %
||T1||/||T2|| : 2.2768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.616566 |
| 3 3 | 1 1 | 151 | | 0.616566 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.096479 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.096479 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.136085 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.098101 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.136085 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.098101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.183116
Printed all double excitations greater than 0.080426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7231 %
Double Excitation Contribution : 9.2769 %
||T1||/||T2|| : 3.1272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.736739 |
| 2 2 | 1 1 | 136 | | 0.371637 |
| 3 3 | 1 1 | 151 | | 0.371637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.066477 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.075578 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.075578 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.060928 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.105094 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.060928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.190497
Printed all double excitations greater than 0.060916
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333719 9.080948
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.171810048055619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8611 %
Double Excitation Contribution : 16.1389 %
||T1||/||T2|| : 2.2795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.616692 |
| 3 3 | 1 1 | 151 | | 0.616692 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.096225 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.096225 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.136013 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.098063 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.136013 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.098063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9140
Printed all single excitations greater than 0.183151
Printed all double excitations greater than 0.080347
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.340735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3023352957 8.2269618912
2 0.3223156681 8.7706554812
3 0.3322726703 9.0415992936
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.203193442993083
@@ 1 2 -124.183213070593183
@@ 1 3 -124.173256068393670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6444 %
Double Excitation Contribution (+/-): 0.2965 % / 1.0591 %
||T1||/||T2|| : 8.5305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.893122 |
| 1 1 | 3 5 | 111 | | -0.407548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.026849 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.030161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0396 %
Double Excitation Contribution (+/-): 1.8774 % / 2.0829 %
||T1||/||T2|| : 4.9244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.656005 |
| 3 3 | 1 1 | 151 | | 0.656005 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.077935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.196000
Printed all double excitations greater than 0.039801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7781 %
Double Excitation Contribution (+/-): 1.0917 % / 3.1302 %
||T1||/||T2|| : 4.7630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.659618 |
| 3 3 | 1 1 | 151 | | 0.659618 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.088034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041095
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= 0.332273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302377 8.228085
2 0.322342 8.771362
3 0.332306 9.042515
Converged root to diff. -0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.173222416374244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6454 %
Double Excitation Contribution (+/-): 0.2962 % / 1.0583 %
||T1||/||T2|| : 8.5337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.893114 |
| 1 1 | 3 5 | 111 | | -0.407558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.026845 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.030158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0489 %
Double Excitation Contribution (+/-): 1.8711 % / 2.0800 %
||T1||/||T2|| : 4.9304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.656035 |
| 3 3 | 1 1 | 151 | | 0.656035 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.077708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.196009
Printed all double excitations greater than 0.039755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7879 %
Double Excitation Contribution (+/-): 1.0894 % / 3.1227 %
||T1||/||T2|| : 4.7688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.659661 |
| 3 3 | 1 1 | 151 | | 0.659661 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.087805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.195743
Printed all double excitations greater than 0.041047
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= 0.322342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302409 8.228979
2 0.322374 8.772248
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.183154542799500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6455 %
Double Excitation Contribution (+/-): 0.2962 % / 1.0583 %
||T1||/||T2|| : 8.5338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.893109 |
| 1 1 | 3 5 | 111 | | -0.407555 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.026845 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.030158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0600 %
Double Excitation Contribution (+/-): 1.8636 % / 2.0764 %
||T1||/||T2|| : 4.9377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.656080 |
| 3 3 | 1 1 | 151 | | 0.656080 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.077445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.196020
Printed all double excitations greater than 0.039699
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.302409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302531 8.232286
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.302531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302531 8.232276
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.202998153471526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6517 %
Double Excitation Contribution (+/-): 0.2944 % / 1.0538 %
||T1||/||T2|| : 8.5539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.893071 |
| 1 1 | 3 5 | 111 | | -0.407689 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.026827 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.030138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023223
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.462418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2225837473 6.0568118680
2 0.4317878732 11.7495457149
3 0.4537294925 12.3466075491
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.282944991332130
@@ 2 2 -124.073740865478257
@@ 2 3 -124.051799246132020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3962 %
Double Excitation Contribution : 6.6038 %
||T1||/||T2|| : 3.7607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.922829 |
| 2 1 | 2 5 | 62 | | 0.229565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.052570 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095092 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103458 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065838 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193283
Printed all double excitations greater than 0.051396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8975 %
Double Excitation Contribution : 23.1025 %
||T1||/||T2|| : 1.8244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.650765 |
| 2 1 | 2 4 | 47 | | 0.193392 |
| 2 1 | 1 5 | 61 | | 0.200995 |
| 2 1 | 2 5 | 62 | | -0.498529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.114618 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151424 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.151989 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.251463 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.119764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.175382
Printed all double excitations greater than 0.096130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8604 %
Double Excitation Contribution : 15.1396 %
||T1||/||T2|| : 2.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.287373 |
| 2 1 | 1 4 | 46 | | 0.437994 |
| 2 1 | 2 5 | 62 | | 0.717705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.224422 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.101839 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.081952 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.117569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.184239
Printed all double excitations greater than 0.077819
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= 0.453729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222611 6.057560
2 0.431907 11.752797
3 0.453774 12.347829
Converged root to diff. -0.000045 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.051754342507138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4002 %
Double Excitation Contribution : 6.5998 %
||T1||/||T2|| : 3.7619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.922834 |
| 2 1 | 2 5 | 62 | | 0.229601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.052491 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095078 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103453 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065831 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193288
Printed all double excitations greater than 0.051380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9973 %
Double Excitation Contribution : 23.0027 %
||T1||/||T2|| : 1.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.650604 |
| 2 1 | 2 4 | 47 | | 0.193357 |
| 2 1 | 1 5 | 61 | | 0.201546 |
| 2 1 | 2 5 | 62 | | -0.499563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.114552 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151724 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.151267 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.250486 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.119342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.175496
Printed all double excitations greater than 0.095922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8763 %
Double Excitation Contribution : 15.1237 %
||T1||/||T2|| : 2.3690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.287741 |
| 2 1 | 1 4 | 46 | | 0.439291 |
| 2 1 | 2 5 | 62 | | 0.716910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.224038 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.101789 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.081900 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.117534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.184257
Printed all double excitations greater than 0.077778
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= 0.431907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222678 6.059380
2 0.432194 11.760592
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= 0.432194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222677 6.059359
2 0.432190 11.760498
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.073338359347758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4121 %
Double Excitation Contribution : 6.5879 %
||T1||/||T2|| : 3.7655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.922859 |
| 2 1 | 2 5 | 62 | | 0.229717 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.052274 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095012 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103415 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065813 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193300
Printed all double excitations greater than 0.051334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2443 %
Double Excitation Contribution : 22.7557 %
||T1||/||T2|| : 1.8424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.650134 |
| 2 1 | 2 4 | 47 | | 0.193288 |
| 2 1 | 1 5 | 61 | | 0.202787 |
| 2 1 | 2 5 | 62 | | -0.502043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.114862 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.152394 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.149466 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.248017 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.117933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.175777
Printed all double excitations greater than 0.095406
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223258 6.075166
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223257 6.075132
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.282271724725916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5108 %
Double Excitation Contribution : 6.4892 %
||T1||/||T2|| : 3.7961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.923055 |
| 2 1 | 2 5 | 62 | | 0.230707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094483 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103098 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065658 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.193402
Printed all double excitations greater than 0.050948
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.449913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1225578582 3.3349689672
2 0.4097922082 11.1510132231
3 0.4388541004 11.9418275388
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.382970880488656
@@ 2 2 -124.095736530499195
@@ 2 3 -124.066674638253858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2919 %
Double Excitation Contribution (+/-): 0.1087 % / 0.5994 %
||T1||/||T2|| : 11.8418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.929542 |
| 2 1 | 2 5 | 62 | | 0.348219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025917 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026557 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.016881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3892 %
Double Excitation Contribution (+/-): 2.1386 % / 6.4722 %
||T1||/||T2|| : 3.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.884269 |
| 2 1 | 2 4 | 47 | | 0.295178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.103322 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.122758 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.118103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.191195
Printed all double excitations greater than 0.058688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3064 %
Double Excitation Contribution (+/-): 2.4371 % / 6.2565 %
||T1||/||T2|| : 3.2408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.291303 |
| 2 1 | 2 5 | 62 | | 0.901159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.129468 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.137311 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.061501 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.149318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191109
Printed all double excitations greater than 0.058970
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= 0.438854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122571 3.335338
2 0.409947 11.155233
3 0.439044 11.946997
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= 0.439044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122571 3.335334
2 0.409948 11.155243
3 0.439043 11.946959
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.066486043328453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2926 %
Double Excitation Contribution (+/-): 0.1085 % / 0.5989 %
||T1||/||T2|| : 11.8471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.929531 |
| 2 1 | 2 5 | 62 | | 0.348256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025911 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026557 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.016851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5408 %
Double Excitation Contribution (+/-): 2.0935 % / 6.3658 %
||T1||/||T2|| : 3.2896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.884711 |
| 2 1 | 2 4 | 47 | | 0.295341 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.101588 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.121054 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.116260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.191354
Printed all double excitations greater than 0.058170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7031 %
Double Excitation Contribution (+/-): 2.3116 % / 5.9853 %
||T1||/||T2|| : 3.3246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.293190 |
| 2 1 | 2 5 | 62 | | 0.903400 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.125784 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.134508 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.060625 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.144695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.191523
Printed all double excitations greater than 0.057609
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= 0.409948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122618 3.336606
2 0.410333 11.165719
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= 0.410333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122618 3.336599
2 0.410334 11.165748
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.095195051700614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2948 %
Double Excitation Contribution (+/-): 0.1081 % / 0.5971 %
||T1||/||T2|| : 11.8664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.929505 |
| 2 1 | 2 5 | 62 | | 0.348353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025886 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9081 %
Double Excitation Contribution (+/-): 1.9842 % / 6.1077 %
||T1||/||T2|| : 3.3702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.885739 |
| 2 1 | 2 4 | 47 | | 0.295725 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.097280 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.116797 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.111697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.191737
Printed all double excitations greater than 0.056893
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122986 3.346616
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122986 3.346611
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.382543028407540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3149 %
Double Excitation Contribution (+/-): 0.1043 % / 0.5807 %
||T1||/||T2|| : 12.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.929238 |
| 2 1 | 2 5 | 62 | | 0.349292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025631 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.016554
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.462418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2225837473 6.0568118680
2 0.4317878732 11.7495457149
3 0.4537294925 12.3466075491
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.282944991332130
@@ 3 2 -124.073740865478257
@@ 3 3 -124.051799246132020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3962 %
Double Excitation Contribution : 6.6038 %
||T1||/||T2|| : 3.7607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.922829 |
| 3 1 | 2 5 | 62 | | 0.229565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.052570 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095092 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103458 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065838 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193283
Printed all double excitations greater than 0.051396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8975 %
Double Excitation Contribution : 23.1025 %
||T1||/||T2|| : 1.8244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.650765 |
| 3 1 | 2 4 | 47 | | 0.193392 |
| 3 1 | 1 5 | 61 | | 0.200995 |
| 3 1 | 2 5 | 62 | | -0.498529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.114618 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151424 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.251463 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.151989 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.119764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.175382
Printed all double excitations greater than 0.096130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8604 %
Double Excitation Contribution : 15.1396 %
||T1||/||T2|| : 2.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.287373 |
| 3 1 | 1 4 | 46 | | 0.437994 |
| 3 1 | 2 5 | 62 | | 0.717705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.224422 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.117569 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.101839 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.081952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.184239
Printed all double excitations greater than 0.077819
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= 0.453729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222611 6.057560
2 0.431907 11.752797
3 0.453774 12.347829
Converged root to diff. -0.000045 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.051754342507138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4002 %
Double Excitation Contribution : 6.5998 %
||T1||/||T2|| : 3.7619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.922834 |
| 3 1 | 2 5 | 62 | | 0.229601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.052491 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095078 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103453 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065831 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193288
Printed all double excitations greater than 0.051380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9973 %
Double Excitation Contribution : 23.0027 %
||T1||/||T2|| : 1.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.650604 |
| 3 1 | 2 4 | 47 | | 0.193357 |
| 3 1 | 1 5 | 61 | | 0.201546 |
| 3 1 | 2 5 | 62 | | -0.499563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.114552 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151724 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.250486 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.151267 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.119342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.175496
Printed all double excitations greater than 0.095922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8763 %
Double Excitation Contribution : 15.1237 %
||T1||/||T2|| : 2.3690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.287741 |
| 3 1 | 1 4 | 46 | | 0.439291 |
| 3 1 | 2 5 | 62 | | 0.716910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.224038 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.117534 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.101789 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.081900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.184257
Printed all double excitations greater than 0.077778
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= 0.431907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222678 6.059380
2 0.432194 11.760592
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= 0.432194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222677 6.059359
2 0.432190 11.760498
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.073338359347758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4121 %
Double Excitation Contribution : 6.5879 %
||T1||/||T2|| : 3.7655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.922859 |
| 3 1 | 2 5 | 62 | | 0.229717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.052274 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095012 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103415 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065813 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193300
Printed all double excitations greater than 0.051334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2443 %
Double Excitation Contribution : 22.7557 %
||T1||/||T2|| : 1.8424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.650134 |
| 3 1 | 2 4 | 47 | | 0.193288 |
| 3 1 | 1 5 | 61 | | 0.202787 |
| 3 1 | 2 5 | 62 | | -0.502043 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.114862 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.152394 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.248017 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.149466 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.117933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.175777
Printed all double excitations greater than 0.095406
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223258 6.075166
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223257 6.075132
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.282271724725902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5108 %
Double Excitation Contribution : 6.4892 %
||T1||/||T2|| : 3.7961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.923055 |
| 3 1 | 2 5 | 62 | | 0.230707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094483 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103098 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065658 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.193402
Printed all double excitations greater than 0.050948
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.449913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1225578582 3.3349689672
2 0.4097922082 11.1510132231
3 0.4388541004 11.9418275388
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.382970880488656
@@ 3 2 -124.095736530499195
@@ 3 3 -124.066674638253858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2919 %
Double Excitation Contribution (+/-): 0.1087 % / 0.5994 %
||T1||/||T2|| : 11.8418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.929542 |
| 3 1 | 2 5 | 62 | | 0.348219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025917 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026557 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.016881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3892 %
Double Excitation Contribution (+/-): 2.1386 % / 6.4722 %
||T1||/||T2|| : 3.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.884269 |
| 3 1 | 2 4 | 47 | | 0.295178 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.122758 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.103322 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.118103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.191195
Printed all double excitations greater than 0.058688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3064 %
Double Excitation Contribution (+/-): 2.4371 % / 6.2565 %
||T1||/||T2|| : 3.2408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.291303 |
| 3 1 | 2 5 | 62 | | 0.901159 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.137311 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.061501 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.129468 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.149318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191109
Printed all double excitations greater than 0.058970
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= 0.438854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122571 3.335338
2 0.409947 11.155233
3 0.439044 11.946997
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= 0.439044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122571 3.335334
2 0.409948 11.155243
3 0.439043 11.946959
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.066486043328453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2926 %
Double Excitation Contribution (+/-): 0.1085 % / 0.5989 %
||T1||/||T2|| : 11.8471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.929531 |
| 3 1 | 2 5 | 62 | | 0.348256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025911 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026557 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.016851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5408 %
Double Excitation Contribution (+/-): 2.0935 % / 6.3658 %
||T1||/||T2|| : 3.2896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.884711 |
| 3 1 | 2 4 | 47 | | 0.295341 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.121054 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.101588 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.116260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.191354
Printed all double excitations greater than 0.058170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7031 %
Double Excitation Contribution (+/-): 2.3116 % / 5.9853 %
||T1||/||T2|| : 3.3246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.293190 |
| 3 1 | 2 5 | 62 | | 0.903400 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.134508 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.060625 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.125784 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.144695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.191523
Printed all double excitations greater than 0.057609
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= 0.409948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122618 3.336606
2 0.410333 11.165719
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= 0.410333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122618 3.336599
2 0.410334 11.165748
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.095195051700600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2948 %
Double Excitation Contribution (+/-): 0.1081 % / 0.5971 %
||T1||/||T2|| : 11.8664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.929505 |
| 3 1 | 2 5 | 62 | | 0.348353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025886 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9081 %
Double Excitation Contribution (+/-): 1.9842 % / 6.1077 %
||T1||/||T2|| : 3.3702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.885739 |
| 3 1 | 2 4 | 47 | | 0.295725 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.116797 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.097280 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.111697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.191737
Printed all double excitations greater than 0.056893
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122986 3.346616
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122986 3.346611
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.382543028407525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3149 %
Double Excitation Contribution (+/-): 0.1043 % / 0.5807 %
||T1||/||T2|| : 12.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.929238 |
| 3 1 | 2 5 | 62 | | 0.349292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025631 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.016554
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.426736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3330168752 9.0618501401
2 0.3394092201 9.2357946935
3 0.3893816093 10.5956125763
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.172511863456634
@@ 4 2 -124.166119518544775
@@ 4 3 -124.116147129331438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8821 %
Double Excitation Contribution : 21.1179 %
||T1||/||T2|| : 1.9327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.597945 |
| 3 2 | 1 1 | 31 | | 0.597945 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.268359 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.096568 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.096568 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.092001 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.092001 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.099129 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.099129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9178
Printed all single excitations greater than 0.177631
Printed all double excitations greater than 0.091908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4550 %
Double Excitation Contribution : 12.5450 %
||T1||/||T2|| : 2.6403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.631597 |
| 3 2 | 1 1 | 31 | | -0.631597 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.076172 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.095065 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.095065 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.095065 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.076172 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.095065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.187035
Printed all double excitations greater than 0.070838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2959 %
Double Excitation Contribution : 85.7041 %
||T1||/||T2|| : 0.4084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.202368 |
| 3 2 | 1 1 | 31 | | 0.202368 |
| 4 1 | 1 5 | 25 | | 0.225206 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.811089 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.280778 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.280778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.075620
Printed all double excitations greater than 0.185153
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= 0.389382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333312 9.069885
2 0.339657 9.242532
3 0.389955 10.611227
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= 0.389955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333309 9.069789
2 0.339654 9.242451
3 0.389947 10.610991
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.115581968831663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1026 %
Double Excitation Contribution : 20.8974 %
||T1||/||T2|| : 1.9456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.598849 |
| 3 2 | 1 1 | 31 | | 0.598849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.266709 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.096044 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.096044 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.098327 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.098327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9089
Printed all single excitations greater than 0.177879
Printed all double excitations greater than 0.091427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5977 %
Double Excitation Contribution : 12.4023 %
||T1||/||T2|| : 2.6576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.632169 |
| 3 2 | 1 1 | 31 | | -0.632169 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.075628 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.094108 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.094108 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.094108 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.075628 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.094108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.187187
Printed all double excitations greater than 0.070434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2777 %
Double Excitation Contribution : 85.7223 %
||T1||/||T2|| : 0.4081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.201793 |
| 3 2 | 1 1 | 31 | | 0.201793 |
| 4 1 | 1 5 | 25 | | 0.225986 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.811357 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.281069 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.281069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.075572
Printed all double excitations greater than 0.185173
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= 0.339654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333679 9.079869
2 0.339970 9.251042
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= 0.339970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333677 9.079821
2 0.339968 9.251001
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.165560694706770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3821 %
Double Excitation Contribution : 20.6179 %
||T1||/||T2|| : 1.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.599999 |
| 3 2 | 1 1 | 31 | | 0.599999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.264581 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.095374 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.095374 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.097322 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.097322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9095
Printed all single excitations greater than 0.178193
Printed all double excitations greater than 0.090814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7771 %
Double Excitation Contribution : 12.2229 %
||T1||/||T2|| : 2.6798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.632881 |
| 3 2 | 1 1 | 31 | | -0.632881 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.074916 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.092908 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.092908 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.092908 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.074916 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.092908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.187379
Printed all double excitations greater than 0.069923
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333722 9.081033
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.171806908125816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4038 %
Double Excitation Contribution : 20.5962 %
||T1||/||T2|| : 1.9635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.600085 |
| 3 2 | 1 1 | 31 | | 0.600085 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.264511 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.095356 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.095356 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.097198 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.097198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9095
Printed all single excitations greater than 0.178218
Printed all double excitations greater than 0.090766
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.410212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3296398816 8.9699574701
2 0.3319271454 9.0321970842
3 0.3655431948 9.9469363196
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.175888857043518
@@ 4 2 -124.173601593244200
@@ 4 3 -124.139985543860533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8679 %
Double Excitation Contribution (+/-): 1.4010 % / 10.7310 %
||T1||/||T2|| : 2.6912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.633210 |
| 3 2 | 1 1 | 31 | | -0.633210 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.239308 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.090131 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.090131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.187476
Printed all double excitations greater than 0.069662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6867 %
Double Excitation Contribution (+/-): 1.1111 % / 3.2022 %
||T1||/||T2|| : 4.7100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.659215 |
| 3 2 | 1 1 | 31 | | 0.659215 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.042125 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.042125 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.047817 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.047817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.5345 %
Double Excitation Contribution (+/-): 2.4046 % / 43.0609 %
||T1||/||T2|| : 1.0952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.498811 |
| 3 2 | 1 1 | 31 | | -0.498811 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.549417 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.203644 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.203644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.147695
Printed all double excitations greater than 0.134856
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= 0.365543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330049 8.981078
2 0.332152 9.038310
3 0.366338 9.968573
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= 0.366338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330050 8.981107
2 0.332158 9.038474
3 0.366327 9.968266
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.139201686427199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1751 %
Double Excitation Contribution (+/-): 1.3757 % / 10.4493 %
||T1||/||T2|| : 2.7307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.634368 |
| 3 2 | 1 1 | 31 | | -0.634368 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.235358 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.088705 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.088705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.187803
Printed all double excitations greater than 0.068775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7461 %
Double Excitation Contribution (+/-): 1.0981 % / 3.1558 %
||T1||/||T2|| : 4.7442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.659479 |
| 3 2 | 1 1 | 31 | | 0.659479 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.041485 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.041485 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.047199 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.047199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.195700
Printed all double excitations greater than 0.041250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.9495 %
Double Excitation Contribution (+/-): 2.3915 % / 43.6590 %
||T1||/||T2|| : 1.0824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.496191 |
| 3 2 | 1 1 | 31 | | -0.496191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.554109 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.205507 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.205507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.146901
Printed all double excitations greater than 0.135721
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= 0.332158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330334 8.988844
2 0.332303 9.042430
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= 0.332303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330335 8.988868
2 0.332304 9.042459
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.173224469043532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4011 %
Double Excitation Contribution (+/-): 1.3580 % / 10.2410 %
||T1||/||T2|| : 2.7607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.635220 |
| 3 2 | 1 1 | 31 | | -0.635220 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.232382 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.087630 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.087630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.188044
Printed all double excitations greater than 0.068114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7879 %
Double Excitation Contribution (+/-): 1.0892 % / 3.1229 %
||T1||/||T2|| : 4.7688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.659657 |
| 3 2 | 1 1 | 31 | | 0.659657 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.046756 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.046756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.195743
Printed all double excitations greater than 0.041047
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330347 8.989209
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.175181391568671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4046 %
Double Excitation Contribution (+/-): 1.3574 % / 10.2380 %
||T1||/||T2|| : 2.7612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.635236 |
| 3 2 | 1 1 | 31 | | -0.635236 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.232357 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.087621 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.087621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.188047
Printed all double excitations greater than 0.068104
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1214831647
Total MP2 energy: -124.4788263916
Total CC2 energy: -124.4869113174
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3306166 | 8.99654 | 72561.965 | 92.94 |
| ^1A1 | 2 | 0.3379121 | 9.19505 | 74163.124 | 92.52 |
| ^1A1 | 3 | 0.3810477 | 10.36883 | 83630.297 | 94.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3012168 | 8.19653 | 66109.448 | 99.26 |
| ^3A1 | 2 | 0.3156129 | 8.58826 | 69269.020 | 97.58 |
| ^3A1 | 3 | 0.3243923 | 8.82716 | 71195.888 | 97.31 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2234736 | 6.08103 | 49046.789 | 96.69 |
| ^1B1 | 2 | 0.4457855 | 12.13044 | 97838.605 | 93.58 |
| ^1B1 | 3 | 0.4576172 | 12.45240 | 100435.376 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1144814 | 3.11520 | 25125.761 | 99.65 |
| ^3B1 | 2 | 0.4124892 | 11.22440 | 90530.904 | 97.74 |
| ^3B1 | 3 | 0.4443743 | 12.09204 | 97528.889 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2234736 | 6.08103 | 49046.789 | 96.69 |
| ^1B2 | 2 | 0.4457855 | 12.13044 | 97838.605 | 93.58 |
| ^1B2 | 3 | 0.4576172 | 12.45240 | 100435.376 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1144814 | 3.11520 | 25125.761 | 99.65 |
| ^3B2 | 2 | 0.4124892 | 11.22440 | 90530.904 | 97.74 |
| ^3B2 | 3 | 0.4443743 | 12.09204 | 97528.889 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3306172 | 8.99655 | 72562.090 | 91.38 |
| ^1A2 | 2 | 0.3315687 | 9.02244 | 72770.913 | 92.00 |
| ^1A2 | 3 | 0.6028247 | 16.40370 | 132304.737 | 91.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3243913 | 8.82713 | 71195.650 | 97.31 |
| ^3A2 | 2 | 0.3309857 | 9.00658 | 72642.953 | 97.07 |
| ^3A2 | 3 | 0.6037118 | 16.42783 | 132499.433 | 96.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1562946730
2 ^1A1 -124.1489992558
3 ^1A1 -124.1058636421
1 ^3A1 -124.1856945069
2 ^3A1 -124.1712984352
3 ^3A1 -124.1625189790
1 ^1B1 -124.2634376994
2 ^1B1 -124.0411258278
3 ^1B1 -124.0292940688
1 ^3B1 -124.3724299270
2 ^3B1 -124.0744221620
3 ^3B1 -124.0425369983
1 ^1B2 -124.2634376994
2 ^1B2 -124.0411258278
3 ^1B2 -124.0292940688
1 ^3B2 -124.3724299270
2 ^3B2 -124.0744221620
3 ^3B2 -124.0425369983
1 ^1A2 -124.1562941064
2 ^1A2 -124.1553426387
3 ^1A2 -123.8840865752
1 ^3A2 -124.1625200656
2 ^3A2 -124.1559256650
3 ^3A2 -123.8831994739
Total SCF energy: -124.1214831647
Total RSTAR energy: -124.4869113174
Total CCSD energy: -124.4908338246
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3454729 | 9.40079 | 75822.527 | 90.03 |
| ^1A1 | 2 | 0.3580649 | 9.74344 | 78586.171 | 94.45 |
| ^1A1 | 3 | 0.4010958 | 10.91437 | 88030.349 | 87.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3086050 | 8.39757 | 67730.961 | 99.03 |
| ^3A1 | 2 | 0.3287466 | 8.94565 | 72151.536 | 97.77 |
| ^3A1 | 3 | 0.3407353 | 9.27188 | 74782.748 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2250467 | 6.12383 | 49392.037 | 94.44 |
| ^1B1 | 2 | 0.4482159 | 12.19657 | 98372.008 | 89.17 |
| ^1B1 | 3 | 0.4624178 | 12.58303 | 101488.969 | 90.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1217590 | 3.31323 | 26723.015 | 99.46 |
| ^3B1 | 2 | 0.4222140 | 11.48903 | 92665.271 | 97.63 |
| ^3B1 | 3 | 0.4499126 | 12.24274 | 98744.402 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2250467 | 6.12383 | 49392.037 | 94.44 |
| ^1B2 | 2 | 0.4482159 | 12.19657 | 98372.008 | 89.17 |
| ^1B2 | 3 | 0.4624178 | 12.58303 | 101488.969 | 90.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1217590 | 3.31323 | 26723.015 | 99.46 |
| ^3B2 | 2 | 0.4222140 | 11.48903 | 92665.271 | 97.63 |
| ^3B2 | 3 | 0.4499126 | 12.24274 | 98744.402 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3454734 | 9.40081 | 75822.650 | 87.47 |
| ^1A2 | 2 | 0.3505432 | 9.53877 | 76935.336 | 93.06 |
| ^1A2 | 3 | 0.4267358 | 11.61207 | 93657.686 | 13.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3407349 | 9.27187 | 74782.672 | 97.65 |
| ^3A2 | 2 | 0.3435683 | 9.34897 | 75404.527 | 95.25 |
| ^3A2 | 3 | 0.4102118 | 11.16243 | 90031.077 | 27.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1453609705
2 ^1A1 -124.1327688782
3 ^1A1 -124.0897380386
1 ^3A1 -124.1822288571
2 ^3A1 -124.1620872334
3 ^3A1 -124.1500985507
1 ^1B1 -124.2657871450
2 ^1B1 -124.0426179706
3 ^1B1 -124.0284160543
1 ^3B1 -124.3690748100
2 ^3B1 -124.0686197813
3 ^3B1 -124.0409212200
1 ^1B2 -124.2657871450
2 ^1B2 -124.0426179706
3 ^1B2 -124.0284160543
1 ^3B2 -124.3690748100
2 ^3B2 -124.0686197813
3 ^3B2 -124.0409212200
1 ^1A2 -124.1453604075
2 ^1A2 -124.1402906386
3 ^1A2 -124.0640980024
1 ^3A2 -124.1500988977
2 ^3A2 -124.1472655175
3 ^3A2 -124.0806220527
Total SCF energy: -124.1214831647
Total RSTAR energy: -124.4908338246
Total CC3 energy: -124.5055287387
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3337187 | 9.08095 | 73242.786 | 83.86 |
| ^1A1 | 2 | 0.3453676 | 9.39793 | 75799.430 | 90.72 |
| ^1A1 | 3 | 0.3867462 | 10.52390 | 84880.979 | 80.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3025306 | 8.23228 | 66397.788 | 98.65 |
| ^3A1 | 2 | 0.3223742 | 8.77225 | 70752.957 | 96.06 |
| ^3A1 | 3 | 0.3323063 | 9.04252 | 72932.807 | 95.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2232570 | 6.07513 | 48999.250 | 93.51 |
| ^1B1 | 2 | 0.4321904 | 11.76050 | 94854.823 | 77.24 |
| ^1B1 | 3 | 0.4537744 | 12.34783 | 99591.967 | 84.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1229857 | 3.34661 | 26992.243 | 99.31 |
| ^3B1 | 2 | 0.4103337 | 11.16575 | 90057.834 | 91.91 |
| ^3B1 | 3 | 0.4390427 | 11.94696 | 96358.733 | 91.70 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2232570 | 6.07513 | 48999.250 | 93.51 |
| ^1B2 | 2 | 0.4321904 | 11.76050 | 94854.823 | 77.24 |
| ^1B2 | 3 | 0.4537744 | 12.34783 | 99591.967 | 84.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1229857 | 3.34661 | 26992.243 | 99.31 |
| ^3B2 | 2 | 0.4103337 | 11.16575 | 90057.834 | 91.91 |
| ^3B2 | 3 | 0.4390427 | 11.94696 | 96358.733 | 91.70 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3337218 | 9.08103 | 73243.475 | 79.40 |
| ^1A2 | 2 | 0.3399680 | 9.25100 | 74614.360 | 87.78 |
| ^1A2 | 3 | 0.3899468 | 10.61099 | 85583.423 | 14.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3303473 | 8.98921 | 72502.862 | 88.40 |
| ^3A2 | 2 | 0.3323043 | 9.04246 | 72932.356 | 95.79 |
| ^3A2 | 3 | 0.3663271 | 9.96827 | 80399.494 | 53.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1718100481
2 ^1A1 -124.1601611221
3 ^1A1 -124.1187825391
1 ^3A1 -124.2029981535
2 ^3A1 -124.1831545428
3 ^3A1 -124.1732224164
1 ^1B1 -124.2822717247
2 ^1B1 -124.0733383593
3 ^1B1 -124.0517543425
1 ^3B1 -124.3825430284
2 ^3B1 -124.0951950517
3 ^3B1 -124.0664860433
1 ^1B2 -124.2822717247
2 ^1B2 -124.0733383593
3 ^1B2 -124.0517543425
1 ^3B2 -124.3825430284
2 ^3B2 -124.0951950517
3 ^3B2 -124.0664860433
1 ^1A2 -124.1718069081
2 ^1A2 -124.1655606947
3 ^1A2 -124.1155819688
1 ^3A2 -124.1751813916
2 ^3A2 -124.1732244690
3 ^3A2 -124.1392016864
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 32425.919 3286.294
Date and time (Linux) : Wed Oct 9 16:39:29 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 0 minutes 27 seconds
Total wall time used in DALTON: 54 minutes 47 seconds
Date and time (Linux) : Wed Oct 9 16:39:29 2019
Host name : nazare072.cluster
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