loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
9aa3b73aa9
BSE-PES/Data/diatomics/BF/TZ-FC/bf_bf-26.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

8629 lines
354 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:24:16 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.95389468 Isotope 1
5 : 0.00000000 0.00000000 -1.64610532 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 -1.6461053207
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9538946793
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 : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.194506 0.000000 1.000000 0.000000
IC 13.194506 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38302.23 MHz ( 1.277625 cm-1)
@ Nuclear repulsion energy : 17.307692307692 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 0.35452551 0.90111391 3.00579245
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: 0.18 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
-26.384203 -7.700657 -1.704983 -0.801002 -0.404147
-0.190108
Huckel EWMO eigenvalues for symmetry : 2
-0.761039 -0.278861
Huckel EWMO eigenvalues for symmetry : 3
-0.761039 -0.278861
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:24:16 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.996420017 1.62D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.994673
@ MULPOP B 0.53; F -0.53;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.130259813 4.18D-01 -1.34D-01 5 1 1 0
Virial theorem: -V/T = 2.005819
@ MULPOP B 0.21; F -0.21;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.140987855 1.88D-01 -1.07D-02 5 1 1 0
Virial theorem: -V/T = 2.000233
@ MULPOP B 0.24; F -0.24;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.143160807 5.69D-02 -2.17D-03 5 1 1 0
Virial theorem: -V/T = 2.002782
@ MULPOP B 0.22; F -0.22;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.143501215 1.67D-02 -3.40D-04 5 1 1 0
Virial theorem: -V/T = 2.002297
@ MULPOP B 0.22; F -0.22;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.143548574 3.26D-03 -4.74D-05 5 1 1 0
Virial theorem: -V/T = 2.002309
@ MULPOP B 0.22; F -0.22;
-----------------------------------------------------------------------------
@ 7 -124.143549994 3.62D-04 -1.42D-06 5 1 1 0
Virial theorem: -V/T = 2.002326
@ MULPOP B 0.22; F -0.22;
-----------------------------------------------------------------------------
@ 8 -124.143550020 5.65D-05 -2.53D-08 5 1 1 0
Virial theorem: -V/T = 2.002324
@ MULPOP B 0.22; F -0.22;
-----------------------------------------------------------------------------
@ 9 -124.143550020 5.92D-06 -4.48D-10 5 1 1 0
Virial theorem: -V/T = 2.002324
@ MULPOP B 0.22; F -0.22;
-----------------------------------------------------------------------------
@ 10 -124.143550020 1.27D-06 -4.32D-12 5 1 1 0
Virial theorem: -V/T = 2.002324
@ MULPOP B 0.22; F -0.22;
-----------------------------------------------------------------------------
@ 11 -124.143550020 2.79D-07 -1.71D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.143550020215 2.79D-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 -26.35014056 -7.73536996 -1.64279058 -0.80550806 -0.41912985
0.16985355 0.21218140 0.48063117 0.53643051 0.70748122
0.77831687 1.02337939 1.13440417 1.78275965 1.78330972
2.00014178 2.02011121 2.49641032 2.53931565 2.80203041
3.16308601 3.64039990 4.50776852 5.37413919 6.37028055
2 B1 -0.70300044 0.07443317 0.30192620 0.64483103 0.99777391
1.17005359 1.87170066 1.89922829 2.14677802 2.43755408
3.17237502 4.16909904 7.34532642 7.54108922 9.08347864
9.35273976
3 B2 -0.70300044 0.07443317 0.30192620 0.64483103 0.99777391
1.17005359 1.87170066 1.89922829 2.14677802 2.43755408
3.17237502 4.16909904 7.34532642 7.54108922 9.08347864
9.35273976
4 A2 0.53643051 1.78275965 2.02011121 2.49641032 7.40844831
8.88844561
E(LUMO) : 0.07443317 au (symmetry 3)
- E(HOMO) : -0.41912985 au (symmetry 1)
------------------------------------------
gap : 0.49356302 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.393 0.080
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.143550020215
@ Nuclear repulsion: 17.307692307692
@ Electronic energy: -141.451242327907
@ Final gradient norm: 0.000000278509
Date and time (Linux) : Wed Oct 9 16:24:17 2019
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0005 0.9982 -0.0182 0.0203 -0.0054 -0.0004 0.0129
2 B :s 0.0018 -0.0059 0.1398 -0.4126 -0.8177 -0.0266 -0.3559
3 B :s 0.0000 0.0031 -0.0031 -0.0105 0.0075 -0.5562 -0.9455
4 B :s -0.0008 -0.0024 -0.0373 0.1556 -0.1436 2.7108 3.8905
5 B :pz -0.0007 0.0118 0.1757 -0.3534 0.5269 0.4725 -0.0689
6 B :pz 0.0030 -0.0086 -0.0540 0.1033 -0.0439 -0.5715 0.6638
7 B :pz 0.0005 -0.0037 -0.0574 0.1423 -0.1000 0.9570 -0.8402
8 B :dxx -0.0000 0.0002 -0.0066 0.0082 -0.0063 -0.0705 -0.1370
9 B :dyy -0.0000 0.0002 -0.0066 0.0082 -0.0063 -0.0705 -0.1370
10 B :dzz 0.0001 0.0014 0.0138 -0.0235 0.0148 -0.0826 -0.1026
11 B :dxx 0.0000 0.0014 -0.0075 0.0025 0.0002 -0.4178 -0.7170
12 B :dyy 0.0000 0.0014 -0.0075 0.0025 0.0002 -0.4178 -0.7170
13 B :dzz 0.0008 0.0012 0.0046 -0.0108 0.0213 -0.4090 -0.7210
14 B :fxxz -0.0002 -0.0000 -0.0012 0.0001 -0.0015 0.0441 -0.0488
15 B :fyyz -0.0002 -0.0000 -0.0012 0.0001 -0.0015 0.0441 -0.0488
16 B :fzzz -0.0001 0.0003 0.0047 -0.0069 0.0009 0.0448 -0.0370
17 F :s 0.9948 0.0006 -0.0063 0.0020 0.0027 -0.0167 0.0031
18 F :s -0.0181 0.0035 0.9318 0.2171 0.0897 -0.2751 0.0744
19 F :s 0.0067 -0.0010 0.0041 -0.0022 -0.0004 0.0973 -0.0320
20 F :s -0.0027 0.0004 -0.0499 0.1253 0.0176 -0.8176 0.2568
21 F :pz -0.0019 -0.0025 -0.0767 0.8382 -0.2566 0.0199 -0.1435
22 F :pz 0.0007 0.0034 -0.0095 -0.0054 0.0011 0.0735 0.0831
23 F :pz 0.0019 0.0002 0.0212 -0.0440 -0.0112 -0.0273 -0.0246
24 F :dxx 0.0014 -0.0002 0.0006 0.0013 -0.0004 0.0103 -0.0037
25 F :dyy 0.0014 -0.0002 0.0006 0.0013 -0.0004 0.0103 -0.0037
27 F :dxx 0.0029 -0.0003 0.0030 0.0001 -0.0015 0.0764 -0.0196
28 F :dyy 0.0029 -0.0003 0.0030 0.0001 -0.0015 0.0764 -0.0196
29 F :dzz 0.0027 -0.0009 0.0093 -0.0151 0.0016 0.0668 -0.0358
Orbital 8 9 10 11 12 13 14
1 B :s 0.0707 0.0000 -0.2697 -0.4217 0.0464 0.0013 -0.0000
2 B :s 0.0677 0.0000 -1.3426 -2.6007 -0.0950 0.0694 -0.0000
3 B :s -0.2850 0.0000 -0.5818 1.5621 0.4655 0.2355 -0.0000
4 B :s 1.1296 -0.0000 1.8422 -3.1937 -1.3960 0.1954 0.0000
5 B :pz -0.3749 -0.0000 -0.6278 -0.2444 0.8697 3.3799 0.0000
6 B :pz -0.9383 0.0000 -1.8346 1.3735 -1.7767 -4.4343 -0.0000
7 B :pz 1.0940 0.0000 0.4821 0.2004 -0.5427 -0.0827 -0.0000
8 B :dxx -0.0456 0.0247 -0.0917 0.2114 0.0151 0.0200 0.0816
9 B :dyy -0.0456 -0.0247 -0.0917 0.2114 0.0151 0.0200 -0.0816
10 B :dzz -0.0099 0.0000 -0.0981 0.2462 0.1464 0.0046 0.0000
11 B :dxx -0.4277 -0.5116 -0.0713 1.2614 0.5488 0.0374 -0.0849
12 B :dyy -0.4277 0.5116 -0.0713 1.2614 0.5488 0.0374 0.0849
13 B :dzz 0.3258 0.0000 -1.2756 1.8434 -0.2993 0.2845 -0.0000
14 B :fxxz 0.0517 -0.0099 0.0522 -0.0655 0.1447 0.3320 0.4101
15 B :fyyz 0.0517 0.0099 0.0522 -0.0655 0.1447 0.3320 -0.4101
16 B :fzzz 0.1162 -0.0000 -0.0100 -0.0139 0.1513 0.3208 0.0000
17 F :s 0.0169 0.0000 -0.0699 0.0418 0.0230 0.0031 -0.0000
18 F :s 0.1735 0.0000 0.1448 0.1073 0.0861 0.2129 -0.0000
19 F :s 0.0990 0.0000 0.1304 0.0866 -0.0798 0.6726 -0.0000
20 F :s -1.2436 -0.0000 1.9265 -2.0233 1.0391 -3.5662 0.0000
21 F :pz -0.4632 -0.0000 -0.1564 -0.1132 -0.2635 0.3325 -0.0000
22 F :pz 0.0822 0.0000 0.2105 0.1066 -1.1341 -0.0744 0.0000
23 F :pz 0.1615 0.0000 -1.6426 0.5694 1.4597 0.1538 -0.0000
24 F :dxx 0.0081 -0.0022 0.0243 0.0048 -0.0130 0.0593 -0.0006
25 F :dyy 0.0081 0.0022 0.0243 0.0048 -0.0130 0.0593 0.0006
26 F :dzz 0.0069 -0.0000 0.0088 0.0037 -0.0030 0.0617 -0.0000
27 F :dxx 0.0866 -0.0089 0.0653 0.0940 -0.0553 0.4637 0.1952
28 F :dyy 0.0866 0.0089 0.0653 0.0940 -0.0553 0.4637 -0.1952
29 F :dzz 0.0452 0.0000 0.1054 0.0217 -0.0529 0.5763 -0.0000
30 F :fxxz -0.0026 0.0003 -0.0130 -0.0124 0.0755 0.0150 -0.0035
31 F :fyyz -0.0026 -0.0003 -0.0130 -0.0124 0.0755 0.0150 0.0035
32 F :fzzz -0.0040 -0.0000 -0.0171 -0.0056 0.0765 0.0067 0.0000
Orbital 15
1 B :s -0.0247
2 B :s -0.3119
3 B :s -1.8940
4 B :s 2.1178
5 B :pz 3.5113
6 B :pz -8.3032
7 B :pz -1.1359
8 B :dxx -0.2335
9 B :dyy -0.2335
10 B :dzz -0.3406
11 B :dxx -0.6596
12 B :dyy -0.6596
13 B :dzz -2.1806
14 B :fxxz 0.1861
15 B :fyyz 0.1861
16 B :fzzz 0.2937
17 F :s -0.3477
18 F :s -1.4695
19 F :s -0.9588
20 F :s 10.5190
21 F :pz 0.0707
22 F :pz 0.3114
23 F :pz -3.2079
24 F :dxx -0.0462
25 F :dyy -0.0462
26 F :dzz -0.0653
27 F :dxx -0.7767
28 F :dyy -0.7767
29 F :dzz -0.7792
32 F :fzzz -0.0114
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1962 -0.7461 -0.2631 0.1405 -0.2254 -4.6557 0.2293
2 B :px 0.0444 0.3176 -1.8128 0.0132 0.0923 7.1214 -0.0632
3 B :px 0.0381 -0.5498 1.3709 0.0741 -0.3866 0.6741 -0.0384
4 B :dxz -0.0266 0.0017 -0.0176 -0.0557 -0.0735 -0.0245 -0.8124
5 B :dxz -0.0261 0.0042 0.0438 1.2463 -0.6694 0.2181 0.5931
6 B :fxxx -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705
7 B :fxyy -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705
8 B :fxzz -0.0125 -0.0218 0.1219 0.0253 -0.1047 -0.5086 -0.2440
9 F :px -0.9244 0.2939 0.0765 -0.2818 -0.2165 -0.0040 0.3207
10 F :px -0.0082 -0.0582 0.0207 -0.1454 -1.3208 0.1266 0.0618
11 F :px -0.0104 0.1307 0.0040 -0.3213 2.0139 -0.3817 -0.4455
12 F :dxz 0.0033 0.0022 0.0036 -0.0110 0.0144 -0.0015 0.0131
13 F :dxz 0.0174 0.0063 0.0229 0.0192 0.0172 -0.0043 0.3660
14 F :fxxx 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007
15 F :fxyy 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007
16 F :fxzz -0.0017 0.0044 -0.0036 0.0098 0.0920 -0.0081 -0.0003
Orbital 8 9 10 11
1 B :px 0.0000 -0.3105 -0.3270 -0.1597
2 B :px -0.0000 0.1808 5.5438 0.1019
3 B :px 0.0000 0.2190 -0.6064 0.2030
4 B :dxz -0.0000 -0.7451 -0.0126 0.5266
5 B :dxz 0.0000 0.7322 0.1547 0.4834
6 B :fxxx -0.2041 -0.1043 -0.8723 -0.0370
7 B :fxyy 0.6123 -0.1043 -0.8723 -0.0370
8 B :fxzz 0.0000 0.6138 -0.7309 0.6418
9 F :px 0.0000 0.0448 0.0418 -0.6224
10 F :px -0.0000 -0.3345 0.0113 0.8808
11 F :px 0.0000 -0.4993 -0.2617 -0.8232
12 F :dxz -0.0000 -0.0218 0.0038 -0.0012
13 F :dxz 0.0000 -0.0140 0.0526 1.2502
14 F :fxxx -0.0012 0.0272 -0.0001 -0.0683
15 F :fxyy 0.0035 0.0272 -0.0001 -0.0683
16 F :fxzz -0.0000 0.0048 0.0030 -0.0590
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1962 -0.7461 -0.2631 0.1405 -0.2254 -4.6557 0.2293
2 B :py 0.0444 0.3176 -1.8128 0.0132 0.0923 7.1214 -0.0632
3 B :py 0.0381 -0.5498 1.3709 0.0741 -0.3866 0.6741 -0.0384
4 B :dyz -0.0266 0.0017 -0.0176 -0.0557 -0.0735 -0.0245 -0.8124
5 B :dyz -0.0261 0.0042 0.0438 1.2463 -0.6694 0.2181 0.5931
6 B :fxxy -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705
7 B :fyyy -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705
8 B :fyzz -0.0125 -0.0218 0.1219 0.0253 -0.1047 -0.5086 -0.2440
9 F :py -0.9244 0.2939 0.0765 -0.2818 -0.2165 -0.0040 0.3207
10 F :py -0.0082 -0.0582 0.0207 -0.1454 -1.3208 0.1266 0.0618
11 F :py -0.0104 0.1307 0.0040 -0.3213 2.0139 -0.3817 -0.4455
12 F :dyz 0.0033 0.0022 0.0036 -0.0110 0.0144 -0.0015 0.0131
13 F :dyz 0.0174 0.0063 0.0229 0.0192 0.0172 -0.0043 0.3660
14 F :fxxy 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007
15 F :fyyy 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007
16 F :fyzz -0.0017 0.0044 -0.0036 0.0098 0.0920 -0.0081 -0.0003
Orbital 8 9 10 11
1 B :py 0.0000 -0.3105 -0.3270 -0.1597
2 B :py -0.0000 0.1808 5.5438 0.1019
3 B :py 0.0000 0.2190 -0.6064 0.2030
4 B :dyz 0.0000 -0.7451 -0.0126 0.5266
5 B :dyz -0.0000 0.7322 0.1547 0.4834
6 B :fxxy 0.6123 -0.1043 -0.8723 -0.0370
7 B :fyyy -0.2041 -0.1043 -0.8723 -0.0370
8 B :fyzz 0.0000 0.6138 -0.7309 0.6418
9 F :py 0.0000 0.0448 0.0418 -0.6224
10 F :py -0.0000 -0.3345 0.0113 0.8808
11 F :py 0.0000 -0.4993 -0.2617 -0.8232
12 F :dyz 0.0000 -0.0218 0.0038 -0.0012
13 F :dyz -0.0000 -0.0140 0.0526 1.2502
14 F :fxxy 0.0035 0.0272 -0.0001 -0.0683
15 F :fyyy -0.0012 0.0272 -0.0001 -0.0683
16 F :fyzz -0.0000 0.0048 0.0030 -0.0590
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0495 -0.1633 1.1850 -0.0426 0.0470 0.0076
2 B :dxy -1.0233 0.1698 -0.6063 -0.1246 0.0078 0.0580
3 B :fxyz -0.0199 -0.8203 -0.1359 -0.6105 0.1276 0.1040
4 F :dxy -0.0043 0.0012 -0.0013 -0.0062 -0.0689 1.1640
5 F :dxy -0.0177 -0.3904 -0.0165 0.9704 -0.0029 -0.6184
6 F :fxyz 0.0007 0.0070 -0.0088 0.0062 1.0056 0.0730
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:24:17 2019
Host name : nazare065.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3501
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7354
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -124.4722740982918197
Iter. 1: Coupled cluster CC2 energy : -124.4719548424045286
Iter. 2: Coupled cluster CC2 energy : -124.4768596569230681
Iter. 3: Coupled cluster CC2 energy : -124.4789212025050915
Iter. 4: Coupled cluster CC2 energy : -124.4788705952117311
Iter. 5: Coupled cluster CC2 energy : -124.4788710021187654
Iter. 6: Coupled cluster CC2 energy : -124.4788896034547179
Iter. 7: Coupled cluster CC2 energy : -124.4788910412975724
Iter. 8: Coupled cluster CC2 energy : -124.4788902653051252
Iter. 9: Coupled cluster CC2 energy : -124.4788902502064900
Iter. 10: Coupled cluster CC2 energy : -124.4788902859013859
Iter. 11: Coupled cluster CC2 energy : -124.4788902833649331
CC2 energy converged to within 0.10D-07 is -124.478890283365
Final 2-norm of the CC vector function: 4.90078779D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1435500202
Total MP2 energy: -124.4722740983
Total CC2 energy: -124.4788902834
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3585347774 9.7562275794
2 0.3823722195 10.4048773760
3 0.4112958612 11.1919297032
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.120355506005765
@@ 1 2 -124.096518063867734
@@ 1 3 -124.067594422159104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5348 %
Double Excitation Contribution : 3.4652 %
||T1||/||T2|| : 5.2781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.879537 |
| 1 1 | 2 3 | 56 | | -0.226697 |
| 2 2 | 1 1 | 82 | | -0.231785 |
| 3 3 | 1 1 | 97 | | -0.231786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.054132 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.045993 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.048981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196504
Printed all double excitations greater than 0.037230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7715 %
Double Excitation Contribution : 6.2285 %
||T1||/||T2|| : 3.8801
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 | 82 | | -0.652022 |
| 2 2 | 2 1 | 83 | | -0.200685 |
| 3 3 | 1 1 | 97 | | 0.652029 |
| 3 3 | 2 1 | 98 | | 0.200687 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.082633 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.053439 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.082633 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.053442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193671
Printed all double excitations greater than 0.049914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6989 %
Double Excitation Contribution : 5.3011 %
||T1||/||T2|| : 4.2266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.744197 |
| 2 2 | 1 1 | 82 | | -0.411188 |
| 3 3 | 1 1 | 97 | | -0.411194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.057579 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.055065 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.092079 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.055069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.194627
Printed all double excitations greater than 0.046048
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3126174515 8.5067535840
2 0.3607431791 9.8163212477
3 0.3697428710 10.0612153205
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.166272831847564
@@ 1 2 -124.118147104262206
@@ 1 3 -124.109147412409172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3916 %
Double Excitation Contribution (+/-): 0.1700 % / 0.4384 %
||T1||/||T2|| : 12.7815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.922313 |
| 1 1 | 3 3 | 57 | | -0.350388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.023802 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.022456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1154 %
Double Excitation Contribution (+/-): 0.9202 % / 0.9644 %
||T1||/||T2|| : 7.2153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.348254 |
| 2 2 | 1 1 | 82 | | 0.612614 |
| 2 2 | 2 1 | 83 | | 0.199633 |
| 3 3 | 1 1 | 97 | | 0.612724 |
| 3 3 | 2 1 | 98 | | 0.199662 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.056678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198106
Printed all double excitations greater than 0.027456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2641 %
Double Excitation Contribution (+/-): 0.2820 % / 0.4538 %
||T1||/||T2|| : 11.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.881447 |
| 2 2 | 1 1 | 82 | | -0.300858 |
| 3 3 | 1 1 | 97 | | -0.301072 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.018153 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.027964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017156
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2320525890 6.3144721558
2 0.4452425823 12.1156669734
3 0.4973658625 13.5340135776
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.246837694379167
@@ 2 2 -124.033647701073065
@@ 2 3 -123.981524420856900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0180 %
Double Excitation Contribution : 2.9820 %
||T1||/||T2|| : 5.7039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.941687 |
| 2 1 | 2 3 | 32 | | 0.239005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.035125 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.049965 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.060206 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.045535 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.037173 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.045535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5345 %
Double Excitation Contribution : 3.4655 %
||T1||/||T2|| : 5.2778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.262745 |
| 2 1 | 2 3 | 32 | | 0.926490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.053891 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.108634 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.044925 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.040389 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.045238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196504
Printed all double excitations greater than 0.037232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3132 %
Double Excitation Contribution : 6.6868 %
||T1||/||T2|| : 3.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.253548 |
| 2 1 | 1 2 | 16 | | 0.874188 |
| 2 1 | 2 2 | 17 | | 0.243356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.090529 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.069819 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.083080 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.054570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.193198
Printed all double excitations greater than 0.051718
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1202594862 3.2724270850
2 0.4294704226 11.6864846775
3 0.4688017688 12.7567450493
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.358630797122956
@@ 2 2 -124.049419860715346
@@ 2 3 -124.010088514559470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6853 %
Double Excitation Contribution (+/-): 0.0713 % / 0.2434 %
||T1||/||T2|| : 17.7979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.920900 |
| 2 1 | 2 3 | 32 | | 0.377126 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.012329 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.012603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199685
Printed all double excitations greater than 0.011220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3612 %
Double Excitation Contribution (+/-): 0.1493 % / 0.4895 %
||T1||/||T2|| : 12.4713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.368654 |
| 2 1 | 2 3 | 32 | | 0.898207 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.022782 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.024701 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.018854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7558 %
Double Excitation Contribution (+/-): 0.6672 % / 1.5769 %
||T1||/||T2|| : 6.6000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.901623 |
| 2 1 | 2 2 | 17 | | 0.317859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041162 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.038318 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.197743
Printed all double excitations greater than 0.029961
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2320525890 6.3144721558
2 0.4452425823 12.1156669734
3 0.4973658625 13.5340135776
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.246837694379153
@@ 3 2 -124.033647701073065
@@ 3 3 -123.981524420856886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0180 %
Double Excitation Contribution : 2.9820 %
||T1||/||T2|| : 5.7039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.941687 |
| 3 1 | 2 3 | 32 | | 0.239005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.049965 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.060206 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.045535 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.035125 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.037173 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.045535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5345 %
Double Excitation Contribution : 3.4655 %
||T1||/||T2|| : 5.2778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.262745 |
| 3 1 | 2 3 | 32 | | 0.926490 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.053891 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.108634 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.044925 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.040389 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.045238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196504
Printed all double excitations greater than 0.037232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3132 %
Double Excitation Contribution : 6.6868 %
||T1||/||T2|| : 3.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.253548 |
| 3 1 | 1 2 | 16 | | 0.874188 |
| 3 1 | 2 2 | 17 | | 0.243356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.083080 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.090529 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.069819 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.054570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.193198
Printed all double excitations greater than 0.051718
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1202594862 3.2724270850
2 0.4294704226 11.6864846775
3 0.4688017688 12.7567450493
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.358630797122942
@@ 3 2 -124.049419860715332
@@ 3 3 -124.010088514559456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6853 %
Double Excitation Contribution (+/-): 0.0713 % / 0.2434 %
||T1||/||T2|| : 17.7979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.920900 |
| 3 1 | 2 3 | 32 | | 0.377126 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.012329 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.012603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199685
Printed all double excitations greater than 0.011220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3612 %
Double Excitation Contribution (+/-): 0.1493 % / 0.4895 %
||T1||/||T2|| : 12.4713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.368654 |
| 3 1 | 2 3 | 32 | | 0.898207 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.022782 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.024701 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.018854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7558 %
Double Excitation Contribution (+/-): 0.6672 % / 1.5769 %
||T1||/||T2|| : 6.6000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.901623 |
| 3 1 | 2 2 | 17 | | 0.317859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041734 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041162 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.038318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.197743
Printed all double excitations greater than 0.029961
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3823720739 10.4048734132
2 0.3827650698 10.4155673768
3 0.6384094304 17.3720042947
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.096518209498072
@@ 4 2 -124.096125213554330
@@ 4 3 -123.840480852933553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4032 %
Double Excitation Contribution : 7.5968 %
||T1||/||T2|| : 3.4876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.647251 |
| 2 3 | 2 1 | 35 | | 0.199217 |
| 3 2 | 1 1 | 19 | | 0.647251 |
| 3 2 | 2 1 | 20 | | 0.199217 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.085626 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.078432 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.085626 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.078432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192253
Printed all double excitations greater than 0.055125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0070 %
Double Excitation Contribution : 6.9930 %
||T1||/||T2|| : 3.6469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.649195 |
| 2 3 | 2 1 | 35 | | -0.199327 |
| 3 2 | 1 1 | 19 | | 0.649195 |
| 3 2 | 2 1 | 20 | | 0.199327 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.075353 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.075353 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.075353 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.075353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.192880
Printed all double excitations greater than 0.052889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5910 %
Double Excitation Contribution : 7.4090 %
||T1||/||T2|| : 3.5351
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 | 35 | | -0.320135 |
| 3 2 | 2 1 | 20 | | -0.320135 |
| 4 1 | 1 3 | 13 | | 0.832352 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.180247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.192448
Printed all double excitations greater than 0.054439
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
3 6.28239234D-01 1.22114961D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.37343128
2 0.38218183
3 0.62823923
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00122115
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3734560898 10.1622571453
2 0.3821111577 10.3977735225
3 0.6277537514 17.0820485178
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.105434193557187
@@ 4 2 -124.096779125685487
@@ 4 3 -123.851136531994428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7106 %
Double Excitation Contribution (+/-): 0.6374 % / 1.6520 %
||T1||/||T2|| : 6.5330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.663244 |
| 2 3 | 2 1 | 35 | | 0.204209 |
| 3 2 | 1 1 | 19 | | 0.663244 |
| 3 2 | 2 1 | 20 | | 0.204209 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.036434 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.032754 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.036434 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.032754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197697
Printed all double excitations greater than 0.030261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4732 %
Double Excitation Contribution (+/-): 0.6656 % / 1.8612 %
||T1||/||T2|| : 6.2110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.664897 |
| 2 3 | 2 1 | 35 | | -0.202939 |
| 3 2 | 1 1 | 19 | | 0.664897 |
| 3 2 | 2 1 | 20 | | 0.202939 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.042261 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.034860 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.042261 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.034860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197457
Printed all double excitations greater than 0.031792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5364 %
Double Excitation Contribution (+/-): 0.0832 % / 0.3804 %
||T1||/||T2|| : 14.6520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.994853 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.019809 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.018725 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.020104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013618
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4788902833649331
Iter. 1: Coupled cluster CCSD energy : -124.4735807948900543
Iter. 2: Coupled cluster CCSD energy : -124.4821517286400763
Iter. 3: Coupled cluster CCSD energy : -124.4848842483045672
Iter. 4: Coupled cluster CCSD energy : -124.4843604472690828
Iter. 5: Coupled cluster CCSD energy : -124.4844275425585352
Iter. 6: Coupled cluster CCSD energy : -124.4843839378924599
Iter. 7: Coupled cluster CCSD energy : -124.4843786209532084
Iter. 8: Coupled cluster CCSD energy : -124.4843775033532154
Iter. 9: Coupled cluster CCSD energy : -124.4843774808727801
Iter. 10: Coupled cluster CCSD energy : -124.4843770297550805
Iter. 11: Coupled cluster CCSD energy : -124.4843770280079127
CCSD energy converged to within 0.10D-07 is -124.484377028008
Final 2-norm of the CC vector function: 2.99525293D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1435500202
Total RSTAR energy: -124.4788902834
Total CCSD energy: -124.4843770280
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3642907131 9.9128545584
2 0.3857164422 10.4958783055
3 0.4104340511 11.1684786560
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.120086314903560
@@ 1 2 -124.098660585783207
@@ 1 3 -124.073942976957525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0435 %
Double Excitation Contribution : 4.9565 %
||T1||/||T2|| : 4.3790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.896546 |
| 1 1 | 2 3 | 56 | | -0.266633 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.075990 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.051466 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.076186 |
| 1 1 1 1 | 6 1 3 3 | 60 55 | 1825 | 0.046038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9980 %
Double Excitation Contribution : 18.0020 %
||T1||/||T2|| : 2.1342
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 | 82 | | -0.601849 |
| 2 2 | 2 1 | 83 | | -0.188788 |
| 3 3 | 1 1 | 97 | | 0.601849 |
| 3 3 | 2 1 | 98 | | 0.188788 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.190169 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.152460 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.190169 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.152460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.181105
Printed all double excitations greater than 0.084858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6725 %
Double Excitation Contribution : 12.3275 %
||T1||/||T2|| : 2.6668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.233656 |
| 1 1 | 2 3 | 56 | | 0.849952 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.086645 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.105128 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.168519 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.105128 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.168519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.187267
Printed all double excitations greater than 0.070221
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3194856879 8.6936478019
2 0.3692059101 10.0466038728
3 0.3775447556 10.2735154024
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.164891340150419
@@ 1 2 -124.115171117891634
@@ 1 3 -124.106832272359867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0145 %
Double Excitation Contribution (+/-): 0.1869 % / 0.7986 %
||T1||/||T2|| : 10.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.922613 |
| 1 1 | 3 3 | 57 | | -0.347352 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030370 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.035287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1136 %
Double Excitation Contribution (+/-): 0.7150 % / 1.1714 %
||T1||/||T2|| : 7.2118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.361299 |
| 2 2 | 1 1 | 82 | | 0.608316 |
| 2 2 | 2 1 | 83 | | 0.199761 |
| 3 3 | 1 1 | 97 | | 0.608401 |
| 3 3 | 2 1 | 98 | | 0.199788 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.038242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198105
Printed all double excitations greater than 0.027469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9706 %
Double Excitation Contribution (+/-): 0.2237 % / 0.8057 %
||T1||/||T2|| : 9.8054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.879204 |
| 2 2 | 1 1 | 82 | | -0.296687 |
| 3 3 | 1 1 | 97 | | -0.296875 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.025079 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.024736 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.022814 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.025302 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.025300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020292
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2328994084 6.3375152839
2 0.4426014968 12.0437993817
3 0.5064358754 13.7808211822
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.251477619619962
@@ 2 2 -124.041775531196095
@@ 2 3 -123.977941152646835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6286 %
Double Excitation Contribution : 5.3714 %
||T1||/||T2|| : 4.1973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.928894 |
| 2 1 | 2 3 | 32 | | 0.243762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087299 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.106004 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064000 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.051149 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2469 %
Double Excitation Contribution : 9.7531 %
||T1||/||T2|| : 3.0419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.253704 |
| 2 1 | 2 3 | 32 | | 0.895781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068680 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.232016 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.082268 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.076787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.189997
Printed all double excitations greater than 0.062460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9335 %
Double Excitation Contribution : 10.0665 %
||T1||/||T2|| : 2.9890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.308755 |
| 2 1 | 1 2 | 16 | | 0.839763 |
| 2 1 | 2 2 | 17 | | 0.244545 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.104952 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.111295 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.064918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.189667
Printed all double excitations greater than 0.063456
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1273186721 3.4645173034
2 0.4350299808 11.8377679493
3 0.4775523025 12.9948591844
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.357058355917061
@@ 2 2 -124.049347047248148
@@ 2 3 -124.006824725480755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4831 %
Double Excitation Contribution (+/-): 0.0718 % / 0.4451 %
||T1||/||T2|| : 13.8725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.919968 |
| 2 1 | 2 3 | 32 | | 0.376870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.023595 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015649 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8709 %
Double Excitation Contribution (+/-): 0.1477 % / 0.9814 %
||T1||/||T2|| : 9.3577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.369655 |
| 2 1 | 2 3 | 32 | | 0.903469 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022280 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.025550 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.041467 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037322 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.037459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5243 %
Double Excitation Contribution (+/-): 0.5213 % / 1.9544 %
||T1||/||T2|| : 6.2764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.903950 |
| 2 1 | 2 2 | 17 | | 0.324836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.031617 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.033963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197509
Printed all double excitations greater than 0.031468
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2328994084 6.3375152839
2 0.4426014968 12.0437993817
3 0.5064358754 13.7808211822
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.251477619619948
@@ 3 2 -124.041775531196095
@@ 3 3 -123.977941152646835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6286 %
Double Excitation Contribution : 5.3714 %
||T1||/||T2|| : 4.1973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.928894 |
| 3 1 | 2 3 | 32 | | 0.243762 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087299 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.106004 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064000 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.051149 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2469 %
Double Excitation Contribution : 9.7531 %
||T1||/||T2|| : 3.0419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.253704 |
| 3 1 | 2 3 | 32 | | 0.895781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068680 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.232016 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.082268 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.076787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.189997
Printed all double excitations greater than 0.062460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9335 %
Double Excitation Contribution : 10.0665 %
||T1||/||T2|| : 2.9890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.308755 |
| 3 1 | 1 2 | 16 | | 0.839763 |
| 3 1 | 2 2 | 17 | | 0.244545 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.104952 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.111295 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.064918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.189667
Printed all double excitations greater than 0.063456
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1273186721 3.4645173034
2 0.4350299808 11.8377679493
3 0.4775523025 12.9948591844
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.357058355917061
@@ 3 2 -124.049347047248133
@@ 3 3 -124.006824725480755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4831 %
Double Excitation Contribution (+/-): 0.0718 % / 0.4451 %
||T1||/||T2|| : 13.8725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.919968 |
| 3 1 | 2 3 | 32 | | 0.376870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.023595 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015649 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8709 %
Double Excitation Contribution (+/-): 0.1477 % / 0.9814 %
||T1||/||T2|| : 9.3577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.369655 |
| 3 1 | 2 3 | 32 | | 0.903469 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022280 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.025550 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.041467 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037322 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.037459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5243 %
Double Excitation Contribution (+/-): 0.5213 % / 1.9544 %
||T1||/||T2|| : 6.2764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.903950 |
| 3 1 | 2 2 | 17 | | 0.324836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.031617 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.033963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197509
Printed all double excitations greater than 0.031468
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3857165177 10.4958803598
2 0.3959458834 10.7742355606
3 0.4397923878 11.9673596374
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.098660510287019
@@ 4 2 -124.088431144570819
@@ 4 3 -124.044584640194344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8835 %
Double Excitation Contribution : 24.1165 %
||T1||/||T2|| : 1.7739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.578990 |
| 2 3 | 2 1 | 35 | | 0.181578 |
| 3 2 | 1 1 | 19 | | 0.578990 |
| 3 2 | 2 1 | 20 | | 0.181578 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.365961 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.146680 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.146680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.174222
Printed all double excitations greater than 0.098217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3718 %
Double Excitation Contribution : 6.6282 %
||T1||/||T2|| : 3.7533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.648654 |
| 2 3 | 2 1 | 35 | | -0.201738 |
| 3 2 | 1 1 | 19 | | 0.648654 |
| 3 2 | 2 1 | 20 | | 0.201738 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.056659 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.056659 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.056659 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.056659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193258
Printed all double excitations greater than 0.051491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1230 %
Double Excitation Contribution : 74.8770 %
||T1||/||T2|| : 0.5792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.277052 |
| 3 2 | 1 1 | 19 | | -0.277052 |
| 4 1 | 1 3 | 13 | | -0.281336 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.739358 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.288827 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.288827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.100246
Printed all double excitations greater than 0.173063
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3816105236 10.3841505759
2 0.3843438660 10.4585286054
3 0.4288226038 11.6688566306
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.102766504421268
@@ 4 2 -124.100033162048774
@@ 4 3 -124.055554424184123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7381 %
Double Excitation Contribution (+/-): 0.6811 % / 10.5808 %
||T1||/||T2|| : 2.8070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.632219 |
| 2 3 | 2 1 | 35 | | -0.197624 |
| 3 2 | 1 1 | 19 | | 0.632219 |
| 3 2 | 2 1 | 20 | | 0.197624 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.253269 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.105174 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.105174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.188402
Printed all double excitations greater than 0.067118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8295 %
Double Excitation Contribution (+/-): 0.5572 % / 1.6132 %
||T1||/||T2|| : 6.7137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.661280 |
| 2 3 | 2 1 | 35 | | 0.206844 |
| 3 2 | 1 1 | 19 | | 0.661280 |
| 3 2 | 2 1 | 20 | | 0.206844 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.006446 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | -0.007324 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.011859 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.014748 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.006968 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.007179 |
| 1 2 3 1 | 7 1 1 1 | 58 1 | (-) 58 | 0.006376 |
| 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.006715 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.015596 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.007377 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.015596 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.007377 |
| 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.006715 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | -0.006446 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | 0.007324 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.006968 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.011859 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.014748 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.007179 |
| 3 1 1 2 | 1 19 1 1 | 1 64 | (-) 4915 | 0.006376 |
| 4 1 1 1 | 5 16 2 2 | 11 43 | (-) 8111 | 0.007473 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.013090 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.018202 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.009918 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.012738 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | 0.006782 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.008396 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027607 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.009115 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.016962 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.010587 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.012230 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.011555 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.009094 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.006391 |
| 4 1 1 1 | 3 19 2 2 | 9 46 | (-) 8253 | 0.008049 |
| 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | 0.007495 |
| 4 1 1 1 | 6 23 3 3 | 18 77 | (-) 9750 | -0.006433 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.009918 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.012738 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | 0.006782 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.008396 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.022297 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.008209 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.013796 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.014348 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.027607 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.009115 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.016962 |
| 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | 0.007665 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.007810 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.007434 |
| 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | 0.007495 |
| 3 1 2 1 | 15 15 1 2 | 33 42 | (-) 8085 | -0.006433 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.019606 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.006512 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.022297 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.008209 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.010087 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.013796 |
| 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | 0.007665 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.008727 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.010568 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.023461 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.023252 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.025199 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.020574 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.010468 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.009522 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.013684 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.007514 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.010174 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.019606 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.006512 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.008727 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.007434 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.010568 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.023461 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.023252 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.025199 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.020574 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.010468 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.009522 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.013684 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.007514 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.010174 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011566 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.014348 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.007810 |
| 2 1 3 1 | 11 23 1 3 | 44 77 | (-) 9776 | 0.007473 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.013090 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.018202 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.010587 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.012230 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.011555 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.009094 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006391 |
| 2 1 3 1 | 9 26 1 3 | 42 80 | (-) 9918 | 0.008049 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.010087 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.005893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.7579 %
Double Excitation Contribution (+/-): 0.8665 % / 40.3756 %
||T1||/||T2|| : 1.1936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.514845 |
| 2 3 | 2 1 | 35 | | -0.155747 |
| 3 2 | 1 1 | 19 | | 0.514845 |
| 3 2 | 2 1 | 20 | | 0.155747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.532344 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.218241 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.218241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.153307
Printed all double excitations greater than 0.128440
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4843770280079127
Iter. 1: Coupled cluster CC3 energy : -124.4973595733042657
Iter. 2: Coupled cluster CC3 energy : -124.4967739765001937
Iter. 3: Coupled cluster CC3 energy : -124.4974034007886843
Iter. 4: Coupled cluster CC3 energy : -124.4976176902991796
Iter. 5: Coupled cluster CC3 energy : -124.4975957566495026
Iter. 6: Coupled cluster CC3 energy : -124.4975897318749674
Iter. 7: Coupled cluster CC3 energy : -124.4975918165361293
Iter. 8: Coupled cluster CC3 energy : -124.4975910697334740
Iter. 9: Coupled cluster CC3 energy : -124.4975910717696479
CC3 energy converged to within 0.10D-07 is -124.497591071770
Final 2-norm of the CC vector function: 2.88814599D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1435500202
Total RSTAR energy: -124.4843770280
Total CC3 energy: -124.4975910718
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.410434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3556646064 9.6781262542
2 0.3727215564 10.1422694750
3 0.4021178834 10.9421842232
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.141926465386547
@@ 1 2 -124.124869515353836
@@ 1 3 -124.095473188358824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4545 %
Double Excitation Contribution : 6.5455 %
||T1||/||T2|| : 3.7786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.896322 |
| 1 1 | 2 3 | 56 | | -0.234310 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.083188 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.054161 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079165 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.061313 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.054400 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.061313 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.054400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.193344
Printed all double excitations greater than 0.051168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.4209 %
Double Excitation Contribution : 33.5791 %
||T1||/||T2|| : 1.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | 0.164654 |
| 2 2 | 1 1 | 82 | | -0.533251 |
| 2 2 | 2 1 | 83 | | -0.174263 |
| 3 3 | 1 1 | 97 | | 0.533251 |
| 3 3 | 2 1 | 98 | | 0.174263 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.282771 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.220325 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.282771 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.220325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.162998
Printed all double excitations greater than 0.115895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7861 %
Double Excitation Contribution : 19.2139 %
||T1||/||T2|| : 2.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.825158 |
| 2 2 | 1 1 | 82 | | -0.186700 |
| 3 3 | 1 1 | 97 | | -0.186700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.089512 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.162386 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.205889 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.162386 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.205889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.179762
Printed all double excitations greater than 0.087667
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= 0.402118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355716 9.679531
2 0.372780 10.143862
3 0.402157 10.943235
Converged root to diff. -0.000039 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.095434567033564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4597 %
Double Excitation Contribution : 6.5403 %
||T1||/||T2|| : 3.7802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.896292 |
| 1 1 | 2 3 | 56 | | -0.234499 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.083159 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.054143 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079155 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.061264 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.054364 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.061264 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.054364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.193349
Printed all double excitations greater than 0.051148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.4439 %
Double Excitation Contribution : 33.5561 %
||T1||/||T2|| : 1.4072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | 0.164648 |
| 2 2 | 1 1 | 82 | | -0.533348 |
| 2 2 | 2 1 | 83 | | -0.174295 |
| 3 3 | 1 1 | 97 | | 0.533348 |
| 3 3 | 2 1 | 98 | | 0.174295 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.282684 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.220296 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.282684 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.220296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.163026
Printed all double excitations greater than 0.115855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7979 %
Double Excitation Contribution : 19.2021 %
||T1||/||T2|| : 2.0513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.825086 |
| 2 2 | 1 1 | 82 | | -0.186848 |
| 3 3 | 1 1 | 97 | | -0.186848 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.089486 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.162326 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.205843 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.162326 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.205843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.179775
Printed all double excitations greater than 0.087640
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= 0.372780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355902 9.684579
2 0.373005 10.149976
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= 0.373005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355901 9.684550
2 0.373004 10.149958
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.124586984276235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4869 %
Double Excitation Contribution : 6.5131 %
||T1||/||T2|| : 3.7886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.896327 |
| 1 1 | 2 3 | 56 | | -0.234797 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.083098 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.054125 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079154 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.060909 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.054119 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.060909 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.054119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.193377
Printed all double excitations greater than 0.051042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.7495 %
Double Excitation Contribution : 33.2505 %
||T1||/||T2|| : 1.4169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | 0.163938 |
| 2 2 | 1 1 | 82 | | -0.534756 |
| 2 2 | 2 1 | 83 | | -0.174671 |
| 3 3 | 1 1 | 97 | | 0.534756 |
| 3 3 | 2 1 | 98 | | 0.174671 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.281043 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.219142 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.281043 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.219142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.163401
Printed all double excitations greater than 0.115326
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356005 9.687383
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356004 9.687371
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.141586744704171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5018 %
Double Excitation Contribution : 6.4982 %
||T1||/||T2|| : 3.7933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.896308 |
| 1 1 | 2 3 | 56 | | -0.235272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.083056 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.054091 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079154 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.060719 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.053987 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.060719 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.053987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.193393
Printed all double excitations greater than 0.050983
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.377545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3128552120 8.5132233755
2 0.3652678283 9.9394432141
3 0.3749172626 10.2020176789
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.184735859780474
@@ 1 2 -124.132323243519096
@@ 1 3 -124.122673809192804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6906 %
Double Excitation Contribution (+/-): 0.2623 % / 1.0471 %
||T1||/||T2|| : 8.6816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.925498 |
| 1 1 | 3 3 | 57 | | -0.337705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031710 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.036994 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023404 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9980 %
Double Excitation Contribution (+/-): 1.3388 % / 1.6632 %
||T1||/||T2|| : 5.6843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.370759 |
| 2 2 | 1 1 | 82 | | 0.600538 |
| 2 2 | 2 1 | 83 | | 0.203199 |
| 3 3 | 1 1 | 97 | | 0.600606 |
| 3 3 | 2 1 | 98 | | 0.203221 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.063911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6539 %
Double Excitation Contribution (+/-): 0.3355 % / 1.0106 %
||T1||/||T2|| : 8.5607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.901418 |
| 2 2 | 1 1 | 82 | | -0.260494 |
| 3 3 | 1 1 | 97 | | -0.260660 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.027411 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026172 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.023572 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.027771 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.028669 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.028668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023205
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= 0.374917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312864 8.513459
2 0.365278 9.939722
3 0.374920 10.202096
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.122670925630828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6906 %
Double Excitation Contribution (+/-): 0.2623 % / 1.0471 %
||T1||/||T2|| : 8.6817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.925496 |
| 1 1 | 3 3 | 57 | | -0.337704 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031710 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.036994 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023402 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9998 %
Double Excitation Contribution (+/-): 1.3378 % / 1.6624 %
||T1||/||T2|| : 5.6861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.370897 |
| 2 2 | 1 1 | 82 | | 0.600506 |
| 2 2 | 2 1 | 83 | | 0.203189 |
| 3 3 | 1 1 | 97 | | 0.600573 |
| 3 3 | 2 1 | 98 | | 0.203211 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.063876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6541 %
Double Excitation Contribution (+/-): 0.3353 % / 1.0105 %
||T1||/||T2|| : 8.5617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.901450 |
| 2 2 | 1 1 | 82 | | -0.260448 |
| 3 3 | 1 1 | 97 | | -0.260614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.027411 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026172 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.023573 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.027758 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.028672 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.028670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023202
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= 0.365278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312911 8.514745
2 0.365302 9.940369
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.132289208884288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6918 %
Double Excitation Contribution (+/-): 0.2620 % / 1.0462 %
||T1||/||T2|| : 8.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.925495 |
| 1 1 | 3 3 | 57 | | -0.337718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031700 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.036991 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023379 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0052 %
Double Excitation Contribution (+/-): 1.3344 % / 1.6604 %
||T1||/||T2|| : 5.6913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.370824 |
| 2 2 | 1 1 | 82 | | 0.600552 |
| 2 2 | 2 1 | 83 | | 0.203195 |
| 3 3 | 1 1 | 97 | | 0.600617 |
| 3 3 | 2 1 | 98 | | 0.203216 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.063738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196982
Printed all double excitations greater than 0.034611
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313164 8.521622
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313163 8.521600
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.184428008088815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7006 %
Double Excitation Contribution (+/-): 0.2599 % / 1.0395 %
||T1||/||T2|| : 8.7154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.925436 |
| 1 1 | 3 3 | 57 | | -0.337993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031673 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.036968 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023167 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022798
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.506436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2303710427 6.2687149530
2 0.4365713926 11.8797118986
3 0.4911950347 13.3660968109
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.267220029098624
@@ 2 2 -124.061019679187609
@@ 2 3 -124.006396037081942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7918 %
Double Excitation Contribution : 6.2082 %
||T1||/||T2|| : 3.8869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.927612 |
| 2 1 | 2 3 | 32 | | 0.233763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095222 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112068 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065454 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.053038 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193692
Printed all double excitations greater than 0.049832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2533 %
Double Excitation Contribution : 12.7467 %
||T1||/||T2|| : 2.6163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.236867 |
| 2 1 | 2 3 | 32 | | 0.876100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077341 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.253332 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.083526 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.088177 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.077636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.186819
Printed all double excitations greater than 0.071405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3241 %
Double Excitation Contribution : 22.6759 %
||T1||/||T2|| : 1.8466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.197000 |
| 2 1 | 1 2 | 16 | | 0.785485 |
| 2 1 | 2 2 | 17 | | 0.236492 |
| 2 1 | 2 3 | 32 | | 0.208348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.109825 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.246194 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.139386 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.128370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.175868
Printed all double excitations greater than 0.095239
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= 0.491195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230418 6.269989
2 0.436639 11.881560
3 0.491351 13.370341
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= 0.491351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230417 6.269978
2 0.436639 11.881543
3 0.491350 13.370304
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.006241426644920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7971 %
Double Excitation Contribution : 6.2029 %
||T1||/||T2|| : 3.8886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.927614 |
| 2 1 | 2 3 | 32 | | 0.233832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095176 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112052 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065447 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.053028 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193698
Printed all double excitations greater than 0.049811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2800 %
Double Excitation Contribution : 12.7200 %
||T1||/||T2|| : 2.6195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.237088 |
| 2 1 | 2 3 | 32 | | 0.876276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077255 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.253277 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.083539 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.087665 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.077642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.186848
Printed all double excitations greater than 0.071330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4809 %
Double Excitation Contribution : 22.5191 %
||T1||/||T2|| : 1.8549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.197731 |
| 2 1 | 1 2 | 16 | | 0.786433 |
| 2 1 | 2 2 | 17 | | 0.236704 |
| 2 1 | 2 3 | 32 | | 0.207651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.110116 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.244757 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.138394 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.127453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.176047
Printed all double excitations greater than 0.094908
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= 0.436639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230578 6.274345
2 0.436872 11.887889
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= 0.436872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230577 6.274329
2 0.436871 11.887866
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.060720018176113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8179 %
Double Excitation Contribution : 6.1821 %
||T1||/||T2|| : 3.8956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.927634 |
| 2 1 | 2 3 | 32 | | 0.234108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095012 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111951 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065412 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052991 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193719
Printed all double excitations greater than 0.049728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3845 %
Double Excitation Contribution : 12.6155 %
||T1||/||T2|| : 2.6319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.237842 |
| 2 1 | 2 3 | 32 | | 0.876942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077264 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.252802 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.083553 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.085840 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.077652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.186959
Printed all double excitations greater than 0.071037
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231119 6.289066
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231118 6.289036
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 -124.266473261523217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8874 %
Double Excitation Contribution : 6.1126 %
||T1||/||T2|| : 3.9191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.927721 |
| 2 1 | 2 3 | 32 | | 0.234990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094442 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111623 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065298 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052805 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193791
Printed all double excitations greater than 0.049448
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.477552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1276770364 3.4742688931
2 0.4304520787 11.7131968981
3 0.4642049478 12.6316591870
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.369914035338851
@@ 2 2 -124.067138993045631
@@ 2 3 -124.033386123960938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3522 %
Double Excitation Contribution (+/-): 0.0944 % / 0.5534 %
||T1||/||T2|| : 12.3841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.922178 |
| 2 1 | 2 3 | 32 | | 0.370189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026688 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4847 %
Double Excitation Contribution (+/-): 0.2196 % / 1.2957 %
||T1||/||T2|| : 8.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.358467 |
| 2 1 | 2 3 | 32 | | 0.911268 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.037873 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.045069 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038186 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.039152 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.025109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4869 %
Double Excitation Contribution (+/-): 2.3673 % / 7.1458 %
||T1||/||T2|| : 3.0841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.879976 |
| 2 1 | 2 2 | 17 | | 0.319206 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.110360 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.130996 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.138610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.190249
Printed all double excitations greater than 0.061687
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= 0.464205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127694 3.474738
2 0.430499 11.714478
3 0.464383 12.636500
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= 0.464383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127694 3.474734
2 0.430499 11.714468
3 0.464383 12.636508
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.033207915220771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3525 %
Double Excitation Contribution (+/-): 0.0943 % / 0.5532 %
||T1||/||T2|| : 12.3873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.922164 |
| 2 1 | 2 3 | 32 | | 0.370227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026692 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4876 %
Double Excitation Contribution (+/-): 0.2191 % / 1.2933 %
||T1||/||T2|| : 8.0697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.358602 |
| 2 1 | 2 3 | 32 | | 0.911170 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.037823 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.045075 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038176 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.039151 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.025031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6898 %
Double Excitation Contribution (+/-): 2.3105 % / 6.9997 %
||T1||/||T2|| : 3.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.880850 |
| 2 1 | 2 2 | 17 | | 0.319563 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.108407 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.129100 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.136188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190462
Printed all double excitations greater than 0.061025
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= 0.430499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127747 3.476160
2 0.430632 11.718087
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= 0.430632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127746 3.476157
2 0.430632 11.718080
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.066959524600847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3541 %
Double Excitation Contribution (+/-): 0.0940 % / 0.5519 %
||T1||/||T2|| : 12.4024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.922125 |
| 2 1 | 2 3 | 32 | | 0.370343 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026671 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4968 %
Double Excitation Contribution (+/-): 0.2172 % / 1.2860 %
||T1||/||T2|| : 8.0946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.358902 |
| 2 1 | 2 3 | 32 | | 0.911064 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.037555 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.045011 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038147 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.039129 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.024827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024521
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128151 3.487166
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128151 3.487158
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 -124.369440358230406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3691 %
Double Excitation Contribution (+/-): 0.0914 % / 0.5395 %
||T1||/||T2|| : 12.5499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.921835 |
| 2 1 | 2 3 | 32 | | 0.371201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026416 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015886
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.506436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2303710427 6.2687149530
2 0.4365713926 11.8797118986
3 0.4911950347 13.3660968109
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.267220029098624
@@ 3 2 -124.061019679187595
@@ 3 3 -124.006396037081942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7918 %
Double Excitation Contribution : 6.2082 %
||T1||/||T2|| : 3.8869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.927612 |
| 3 1 | 2 3 | 32 | | 0.233763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095222 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112068 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065454 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.053038 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193692
Printed all double excitations greater than 0.049832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2533 %
Double Excitation Contribution : 12.7467 %
||T1||/||T2|| : 2.6163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.236867 |
| 3 1 | 2 3 | 32 | | 0.876100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077341 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.253332 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.083526 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.088177 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.077636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.186819
Printed all double excitations greater than 0.071405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3241 %
Double Excitation Contribution : 22.6759 %
||T1||/||T2|| : 1.8466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.197000 |
| 3 1 | 1 2 | 16 | | 0.785485 |
| 3 1 | 2 2 | 17 | | 0.236492 |
| 3 1 | 2 3 | 32 | | 0.208348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.109825 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.139386 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.246194 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.128370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.175868
Printed all double excitations greater than 0.095239
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= 0.491195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230418 6.269989
2 0.436639 11.881560
3 0.491351 13.370341
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= 0.491351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230417 6.269978
2 0.436639 11.881543
3 0.491350 13.370304
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.006241426644920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7971 %
Double Excitation Contribution : 6.2029 %
||T1||/||T2|| : 3.8886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.927614 |
| 3 1 | 2 3 | 32 | | 0.233832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095176 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112052 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065447 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.053028 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193698
Printed all double excitations greater than 0.049811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2800 %
Double Excitation Contribution : 12.7200 %
||T1||/||T2|| : 2.6195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.237088 |
| 3 1 | 2 3 | 32 | | 0.876276 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077255 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.253277 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.083539 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.087665 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.077642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.186848
Printed all double excitations greater than 0.071330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4809 %
Double Excitation Contribution : 22.5191 %
||T1||/||T2|| : 1.8549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.197731 |
| 3 1 | 1 2 | 16 | | 0.786433 |
| 3 1 | 2 2 | 17 | | 0.236704 |
| 3 1 | 2 3 | 32 | | 0.207651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.110116 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.138394 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.244757 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.127453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.176047
Printed all double excitations greater than 0.094908
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= 0.436639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230578 6.274345
2 0.436872 11.887889
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= 0.436872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230577 6.274329
2 0.436871 11.887866
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.060720018176099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8179 %
Double Excitation Contribution : 6.1821 %
||T1||/||T2|| : 3.8956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.927634 |
| 3 1 | 2 3 | 32 | | 0.234108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095012 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111951 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065412 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052991 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193719
Printed all double excitations greater than 0.049728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3845 %
Double Excitation Contribution : 12.6155 %
||T1||/||T2|| : 2.6319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.237842 |
| 3 1 | 2 3 | 32 | | 0.876942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077264 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.252802 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.083553 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.085840 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.077652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.186959
Printed all double excitations greater than 0.071037
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231119 6.289066
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231118 6.289036
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 -124.266473261523217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8874 %
Double Excitation Contribution : 6.1126 %
||T1||/||T2|| : 3.9191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.927721 |
| 3 1 | 2 3 | 32 | | 0.234990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094442 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111623 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065298 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052805 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193791
Printed all double excitations greater than 0.049448
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.477552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1276770364 3.4742688931
2 0.4304520787 11.7131968981
3 0.4642049478 12.6316591870
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.369914035338851
@@ 3 2 -124.067138993045603
@@ 3 3 -124.033386123960938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3522 %
Double Excitation Contribution (+/-): 0.0944 % / 0.5534 %
||T1||/||T2|| : 12.3841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.922178 |
| 3 1 | 2 3 | 32 | | 0.370189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026688 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4847 %
Double Excitation Contribution (+/-): 0.2196 % / 1.2957 %
||T1||/||T2|| : 8.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.358467 |
| 3 1 | 2 3 | 32 | | 0.911268 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.025109 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.037873 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.045069 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038186 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.039152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4869 %
Double Excitation Contribution (+/-): 2.3673 % / 7.1458 %
||T1||/||T2|| : 3.0841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.879976 |
| 3 1 | 2 2 | 17 | | 0.319206 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.130996 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.110360 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.138610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.190249
Printed all double excitations greater than 0.061687
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= 0.464205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127694 3.474738
2 0.430499 11.714478
3 0.464383 12.636500
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= 0.464383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127694 3.474734
2 0.430499 11.714468
3 0.464383 12.636508
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.033207915220771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3525 %
Double Excitation Contribution (+/-): 0.0943 % / 0.5532 %
||T1||/||T2|| : 12.3873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.922164 |
| 3 1 | 2 3 | 32 | | 0.370227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026692 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4876 %
Double Excitation Contribution (+/-): 0.2191 % / 1.2933 %
||T1||/||T2|| : 8.0697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.358602 |
| 3 1 | 2 3 | 32 | | 0.911170 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.025031 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.037823 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.045075 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038176 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.039151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6898 %
Double Excitation Contribution (+/-): 2.3105 % / 6.9997 %
||T1||/||T2|| : 3.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.880850 |
| 3 1 | 2 2 | 17 | | 0.319563 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.129100 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.108407 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.136188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190462
Printed all double excitations greater than 0.061025
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= 0.430499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127747 3.476160
2 0.430632 11.718087
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= 0.430632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127746 3.476157
2 0.430632 11.718080
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.066959524600833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3541 %
Double Excitation Contribution (+/-): 0.0940 % / 0.5519 %
||T1||/||T2|| : 12.4024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.922125 |
| 3 1 | 2 3 | 32 | | 0.370343 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026671 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4968 %
Double Excitation Contribution (+/-): 0.2172 % / 1.2860 %
||T1||/||T2|| : 8.0946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.358902 |
| 3 1 | 2 3 | 32 | | 0.911064 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.024827 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.037555 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.045011 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038147 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.039129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024521
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128151 3.487166
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128151 3.487158
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 -124.369440358230406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3691 %
Double Excitation Contribution (+/-): 0.0914 % / 0.5395 %
||T1||/||T2|| : 12.5499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.921835 |
| 3 1 | 2 3 | 32 | | 0.371201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026416 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015886
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.439792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3724907729 10.1359895374
2 0.3880951334 10.5606057845
3 0.4122693766 11.2184204053
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.125100298821451
@@ 4 2 -124.109495938385777
@@ 4 3 -124.085321695144884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.2609 %
Double Excitation Contribution : 43.7391 %
||T1||/||T2|| : 1.1341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.490628 |
| 2 3 | 2 1 | 35 | | 0.160444 |
| 3 2 | 1 1 | 19 | | 0.490628 |
| 3 2 | 2 1 | 20 | | 0.160444 |
| 4 1 | 1 3 | 13 | | -0.152323 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.524100 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.204085 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.204085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.150015
Printed all double excitations greater than 0.132271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0227 %
Double Excitation Contribution : 10.9773 %
||T1||/||T2|| : 2.8478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.630990 |
| 2 3 | 2 1 | 35 | | -0.205124 |
| 3 2 | 1 1 | 19 | | 0.630990 |
| 3 2 | 2 1 | 20 | | 0.205124 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.086301 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.086301 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.086301 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.086301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.188704
Printed all double excitations greater than 0.066264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8044 %
Double Excitation Contribution : 61.1956 %
||T1||/||T2|| : 0.7963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.392365 |
| 2 3 | 2 1 | 35 | | -0.126985 |
| 3 2 | 1 1 | 19 | | -0.392365 |
| 3 2 | 2 1 | 20 | | -0.126985 |
| 4 1 | 1 3 | 13 | | -0.206482 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.650218 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.247227 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.247227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.124586
Printed all double excitations greater than 0.156455
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= 0.412269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372705 10.141819
2 0.388210 10.563744
3 0.412537 11.225699
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= 0.412537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372703 10.141771
2 0.388210 10.563721
3 0.412534 11.225631
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.085056698262676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5489 %
Double Excitation Contribution : 43.4511 %
||T1||/||T2|| : 1.1408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.492010 |
| 2 3 | 2 1 | 35 | | 0.160836 |
| 3 2 | 1 1 | 19 | | 0.492010 |
| 3 2 | 2 1 | 20 | | 0.160836 |
| 4 1 | 1 3 | 13 | | -0.151960 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.522053 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.203385 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.203385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.150398
Printed all double excitations greater than 0.131835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0933 %
Double Excitation Contribution : 10.9067 %
||T1||/||T2|| : 2.8581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.631265 |
| 2 3 | 2 1 | 35 | | -0.205122 |
| 3 2 | 1 1 | 19 | | 0.631265 |
| 3 2 | 2 1 | 20 | | 0.205122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.085807 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.085807 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.085807 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.085807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.188778
Printed all double excitations greater than 0.066051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6324 %
Double Excitation Contribution : 61.3676 %
||T1||/||T2|| : 0.7934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.391215 |
| 2 3 | 2 1 | 35 | | -0.126518 |
| 3 2 | 1 1 | 19 | | -0.391215 |
| 3 2 | 2 1 | 20 | | -0.126518 |
| 4 1 | 1 3 | 13 | | -0.207276 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.651581 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.247853 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.247853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.124310
Printed all double excitations greater than 0.156675
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= 0.388210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372889 10.146837
2 0.388313 10.566524
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= 0.388313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372889 10.146818
2 0.388312 10.566515
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.109278763307572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.7951 %
Double Excitation Contribution : 43.2049 %
||T1||/||T2|| : 1.1465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.493201 |
| 2 3 | 2 1 | 35 | | 0.161139 |
| 3 2 | 1 1 | 19 | | 0.493201 |
| 3 2 | 2 1 | 20 | | 0.161139 |
| 4 1 | 1 3 | 13 | | -0.151631 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.520297 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.202794 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.202794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.150725
Printed all double excitations greater than 0.131461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1545 %
Double Excitation Contribution : 10.8455 %
||T1||/||T2|| : 2.8671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.631508 |
| 2 3 | 2 1 | 35 | | -0.205102 |
| 3 2 | 1 1 | 19 | | 0.631508 |
| 3 2 | 2 1 | 20 | | 0.205102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.085397 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.085397 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.085397 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.085397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.188843
Printed all double excitations greater than 0.065865
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373005 10.149970
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373004 10.149950
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.124587262062249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.9428 %
Double Excitation Contribution : 43.0572 %
||T1||/||T2|| : 1.1500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.493910 |
| 2 3 | 2 1 | 35 | | 0.161323 |
| 3 2 | 1 1 | 19 | | 0.493910 |
| 3 2 | 2 1 | 20 | | 0.161323 |
| 4 1 | 1 3 | 13 | | -0.151455 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.519247 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.202440 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.202440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.150921
Printed all double excitations greater than 0.131236
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.428823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3620292727 9.8513176341
2 0.3785262612 10.3002235282
3 0.4007853196 10.9059233161
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.135561799092855
@@ 4 2 -124.119064810529977
@@ 4 3 -124.096805752215957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.2869 %
Double Excitation Contribution (+/-): 1.6028 % / 34.1103 %
||T1||/||T2|| : 1.3417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.536462 |
| 2 3 | 2 1 | 35 | | -0.174158 |
| 3 2 | 1 1 | 19 | | 0.536462 |
| 3 2 | 2 1 | 20 | | 0.174158 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.481442 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.196550 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.196550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.160358
Printed all double excitations greater than 0.119521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3733 %
Double Excitation Contribution (+/-): 0.8910 % / 2.7356 %
||T1||/||T2|| : 5.1550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.654189 |
| 2 3 | 2 1 | 35 | | 0.212368 |
| 3 2 | 1 1 | 19 | | 0.654189 |
| 3 2 | 2 1 | 20 | | 0.212368 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.043097 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.043097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196340
Printed all double excitations greater than 0.038088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4507 %
Double Excitation Contribution (+/-): 1.1100 % / 14.4393 %
||T1||/||T2|| : 2.3305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.614603 |
| 2 3 | 2 1 | 35 | | -0.198107 |
| 3 2 | 1 1 | 19 | | 0.614603 |
| 3 2 | 2 1 | 20 | | 0.198107 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.285735 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.115141 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.115141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.183794
Printed all double excitations greater than 0.078865
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= 0.400785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362351 9.860073
2 0.378615 10.302627
3 0.401029 10.912543
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= 0.401029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362349 9.860021
2 0.378616 10.302666
3 0.401028 10.912528
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.096563019804648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.7213 %
Double Excitation Contribution (+/-): 1.5843 % / 33.6943 %
||T1||/||T2|| : 1.3545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.538282 |
| 2 3 | 2 1 | 35 | | -0.174706 |
| 3 2 | 1 1 | 19 | | 0.538282 |
| 3 2 | 2 1 | 20 | | 0.174706 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.478341 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.195353 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.195353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.160899
Printed all double excitations greater than 0.118792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3975 %
Double Excitation Contribution (+/-): 0.8855 % / 2.7170 %
||T1||/||T2|| : 5.1728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.654298 |
| 2 3 | 2 1 | 35 | | 0.212312 |
| 3 2 | 1 1 | 19 | | 0.654298 |
| 3 2 | 2 1 | 20 | | 0.212312 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.042830 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.042830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196364
Printed all double excitations greater than 0.037961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3080 %
Double Excitation Contribution (+/-): 1.1058 % / 14.5863 %
||T1||/||T2|| : 2.3179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.614116 |
| 2 3 | 2 1 | 35 | | -0.197826 |
| 3 2 | 1 1 | 19 | | 0.614116 |
| 3 2 | 2 1 | 20 | | 0.197826 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.287947 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.116079 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.116079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.183639
Printed all double excitations greater than 0.079226
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= 0.378616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362600 9.866847
2 0.378676 10.304305
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.118914826572308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.0590 %
Double Excitation Contribution (+/-): 1.5696 % / 33.3714 %
||T1||/||T2|| : 1.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.539700 |
| 2 3 | 2 1 | 35 | | -0.175103 |
| 3 2 | 1 1 | 19 | | 0.539700 |
| 3 2 | 2 1 | 20 | | 0.175103 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.475921 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.194419 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.194419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.161318
Printed all double excitations greater than 0.118222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4153 %
Double Excitation Contribution (+/-): 0.8818 % / 2.7029 %
||T1||/||T2|| : 5.1861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.654374 |
| 2 3 | 2 1 | 35 | | 0.212283 |
| 3 2 | 1 1 | 19 | | 0.654374 |
| 3 2 | 2 1 | 20 | | 0.212283 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.042624 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.042624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196383
Printed all double excitations greater than 0.037867
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362773 9.871563
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362773 9.871561
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.134817865962816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.2963 %
Double Excitation Contribution (+/-): 1.5593 % / 33.1444 %
||T1||/||T2|| : 1.3717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.540697 |
| 2 3 | 2 1 | 35 | | -0.175381 |
| 3 2 | 1 1 | 19 | | 0.540697 |
| 3 2 | 2 1 | 20 | | 0.175381 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.474213 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.193760 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.193760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.161612
Printed all double excitations greater than 0.117820
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1435500202
Total MP2 energy: -124.4722740983
Total CC2 energy: -124.4788902834
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3585348 | 9.75623 | 78689.287 | 96.53 |
| ^1A1 | 2 | 0.3823722 | 10.40488 | 83921.001 | 93.77 |
| ^1A1 | 3 | 0.4112959 | 11.19193 | 90269.007 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3126175 | 8.50675 | 68611.599 | 99.39 |
| ^3A1 | 2 | 0.3607432 | 9.81632 | 79173.976 | 98.12 |
| ^3A1 | 3 | 0.3697429 | 10.06122 | 81149.180 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2320526 | 6.31447 | 50929.656 | 97.02 |
| ^1B1 | 2 | 0.4452426 | 12.11567 | 97719.451 | 96.53 |
| ^1B1 | 3 | 0.4973659 | 13.53401 | 109159.188 | 93.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1202595 | 3.27243 | 26393.906 | 99.69 |
| ^3B1 | 2 | 0.4294704 | 11.68648 | 94257.862 | 99.36 |
| ^3B1 | 3 | 0.4688018 | 12.75675 | 102890.094 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2320526 | 6.31447 | 50929.656 | 97.02 |
| ^1B2 | 2 | 0.4452426 | 12.11567 | 97719.451 | 96.53 |
| ^1B2 | 3 | 0.4973659 | 13.53401 | 109159.188 | 93.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1202595 | 3.27243 | 26393.906 | 99.69 |
| ^3B2 | 2 | 0.4294704 | 11.68648 | 94257.862 | 99.36 |
| ^3B2 | 3 | 0.4688018 | 12.75675 | 102890.094 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3823721 | 10.40487 | 83920.969 | 92.40 |
| ^1A2 | 2 | 0.3827651 | 10.41557 | 84007.222 | 93.01 |
| ^1A2 | 3 | 0.6384094 | 17.37200 | 140114.673 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3734561 | 10.16226 | 81964.137 | 97.71 |
| ^3A2 | 2 | 0.3821112 | 10.39777 | 83863.705 | 97.47 |
| ^3A2 | 3 | 0.6277538 | 17.08205 | 137776.022 | 99.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1203555060
2 ^1A1 -124.0965180639
3 ^1A1 -124.0675944222
1 ^3A1 -124.1662728318
2 ^3A1 -124.1181471043
3 ^3A1 -124.1091474124
1 ^1B1 -124.2468376944
2 ^1B1 -124.0336477011
3 ^1B1 -123.9815244209
1 ^3B1 -124.3586307971
2 ^3B1 -124.0494198607
3 ^3B1 -124.0100885146
1 ^1B2 -124.2468376944
2 ^1B2 -124.0336477011
3 ^1B2 -123.9815244209
1 ^3B2 -124.3586307971
2 ^3B2 -124.0494198607
3 ^3B2 -124.0100885146
1 ^1A2 -124.0965182095
2 ^1A2 -124.0961252136
3 ^1A2 -123.8404808529
1 ^3A2 -124.1054341936
2 ^3A2 -124.0967791257
3 ^3A2 -123.8511365320
Total SCF energy: -124.1435500202
Total RSTAR energy: -124.4788902834
Total CCSD energy: -124.4843770280
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3642907 | 9.91285 | 79952.569 | 95.04 |
| ^1A1 | 2 | 0.3857164 | 10.49588 | 84654.973 | 82.00 |
| ^1A1 | 3 | 0.4104341 | 11.16848 | 90079.861 | 87.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3194857 | 8.69365 | 70119.003 | 99.01 |
| ^3A1 | 2 | 0.3692059 | 10.04660 | 81031.330 | 98.11 |
| ^3A1 | 3 | 0.3775448 | 10.27352 | 82861.495 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2328994 | 6.33752 | 51115.511 | 94.63 |
| ^1B1 | 2 | 0.4426015 | 12.04380 | 97139.799 | 90.25 |
| ^1B1 | 3 | 0.5064359 | 13.78082 | 111149.826 | 89.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1273187 | 3.46452 | 27943.218 | 99.48 |
| ^3B1 | 2 | 0.4350300 | 11.83777 | 95478.044 | 98.87 |
| ^3B1 | 3 | 0.4775523 | 12.99486 | 104810.615 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2328994 | 6.33752 | 51115.511 | 94.63 |
| ^1B2 | 2 | 0.4426015 | 12.04380 | 97139.799 | 90.25 |
| ^1B2 | 3 | 0.5064359 | 13.78082 | 111149.826 | 89.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1273187 | 3.46452 | 27943.218 | 99.48 |
| ^3B2 | 2 | 0.4350300 | 11.83777 | 95478.044 | 98.87 |
| ^3B2 | 3 | 0.4775523 | 12.99486 | 104810.615 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3857165 | 10.49588 | 84654.990 | 75.88 |
| ^1A2 | 2 | 0.3959459 | 10.77424 | 86900.076 | 93.37 |
| ^1A2 | 3 | 0.4397924 | 11.96736 | 96523.271 | 25.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3816105 | 10.38415 | 83753.828 | 88.74 |
| ^3A2 | 2 | 0.3843439 | 10.45853 | 84353.728 | 97.83 |
| ^3A2 | 3 | 0.4288226 | 11.66886 | 94115.682 | 58.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1200863149
2 ^1A1 -124.0986605858
3 ^1A1 -124.0739429770
1 ^3A1 -124.1648913402
2 ^3A1 -124.1151711179
3 ^3A1 -124.1068322724
1 ^1B1 -124.2514776196
2 ^1B1 -124.0417755312
3 ^1B1 -123.9779411526
1 ^3B1 -124.3570583559
2 ^3B1 -124.0493470472
3 ^3B1 -124.0068247255
1 ^1B2 -124.2514776196
2 ^1B2 -124.0417755312
3 ^1B2 -123.9779411526
1 ^3B2 -124.3570583559
2 ^3B2 -124.0493470472
3 ^3B2 -124.0068247255
1 ^1A2 -124.0986605103
2 ^1A2 -124.0884311446
3 ^1A2 -124.0445846402
1 ^3A2 -124.1027665044
2 ^3A2 -124.1000331620
3 ^3A2 -124.0555544242
Total SCF energy: -124.1435500202
Total RSTAR energy: -124.4843770280
Total CC3 energy: -124.4975910718
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3560043 | 9.68737 | 78133.918 | 93.50 |
| ^1A1 | 2 | 0.3730041 | 10.14996 | 81864.934 | 66.75 |
| ^1A1 | 3 | 0.4021565 | 10.94324 | 88263.150 | 80.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3131631 | 8.52160 | 68731.347 | 98.70 |
| ^3A1 | 2 | 0.3653019 | 9.94037 | 80174.491 | 97.01 |
| ^3A1 | 3 | 0.3749201 | 10.20210 | 82285.460 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2311178 | 6.28904 | 50724.496 | 93.89 |
| ^1B1 | 2 | 0.4368711 | 11.88787 | 95882.113 | 87.38 |
| ^1B1 | 3 | 0.4913496 | 13.37030 | 107838.781 | 77.48 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1281507 | 3.48716 | 28125.830 | 99.37 |
| ^3B1 | 2 | 0.4306315 | 11.71808 | 94512.699 | 98.50 |
| ^3B1 | 3 | 0.4643832 | 12.63651 | 101920.321 | 90.69 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2311178 | 6.28904 | 50724.496 | 93.89 |
| ^1B2 | 2 | 0.4368711 | 11.88787 | 95882.113 | 87.38 |
| ^1B2 | 3 | 0.4913496 | 13.37030 | 107838.781 | 77.48 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1281507 | 3.48716 | 28125.830 | 99.37 |
| ^3B2 | 2 | 0.4306315 | 11.71808 | 94512.699 | 98.50 |
| ^3B2 | 3 | 0.4643832 | 12.63651 | 101920.321 | 90.69 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3730038 | 10.14995 | 81864.873 | 56.94 |
| ^1A2 | 2 | 0.3883123 | 10.56652 | 85224.700 | 89.15 |
| ^1A2 | 3 | 0.4125344 | 11.22563 | 90540.829 | 38.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3627732 | 9.87156 | 79619.515 | 65.30 |
| ^3A2 | 2 | 0.3786762 | 10.30430 | 83109.829 | 96.42 |
| ^3A2 | 3 | 0.4010281 | 10.91253 | 88015.483 | 84.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1415867447
2 ^1A1 -124.1245869843
3 ^1A1 -124.0954345670
1 ^3A1 -124.1844280081
2 ^3A1 -124.1322892089
3 ^3A1 -124.1226709256
1 ^1B1 -124.2664732615
2 ^1B1 -124.0607200182
3 ^1B1 -124.0062414266
1 ^3B1 -124.3694403582
2 ^3B1 -124.0669595246
3 ^3B1 -124.0332079152
1 ^1B2 -124.2664732615
2 ^1B2 -124.0607200182
3 ^1B2 -124.0062414266
1 ^3B2 -124.3694403582
2 ^3B2 -124.0669595246
3 ^3B2 -124.0332079152
1 ^1A2 -124.1245872621
2 ^1A2 -124.1092787633
3 ^1A2 -124.0850566983
1 ^3A2 -124.1348178660
2 ^3A2 -124.1189148266
3 ^3A2 -124.0965630198
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 13765.552 1424.628
Date and time (Linux) : Wed Oct 9 16:48:01 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 49 minutes 27 seconds
Total wall time used in DALTON: 23 minutes 45 seconds
Date and time (Linux) : Wed Oct 9 16:48:01 2019
Host name : nazare065.cluster
Reference in New Issue View Git Blame Copy Permalink