8611 lines
358 KiB
Plaintext
8611 lines
358 KiB
Plaintext
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
*************** 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 Jan 22 11:23:51 2020
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
* Work memory size : 1280000000 = 9.537 gigabytes.
|
|||
|
|
|||
|
* Directories for basis set searches:
|
|||
|
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-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-pVQZ
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
AtomTypes=2 Charge=0 Cartesian
|
|||
|
Charge=5.0 Atoms=1
|
|||
|
B 0.0000000 0.0000000000 0.000
|
|||
|
Charge=9.0 Atoms=1
|
|||
|
F 0.00000000 0.0000000000 1.200
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
*********** Output from DALTON general input processing ***********
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
--------------------------------------------------------------------------------
|
|||
|
Overall default print level: 0
|
|||
|
Print level for DALTON.STAT: 1
|
|||
|
|
|||
|
HERMIT 1- and 2-electron integral sections will be executed
|
|||
|
"Old" integral transformation used (limited to max 255 basis functions)
|
|||
|
Wave function sections will be executed (SIRIUS module)
|
|||
|
--------------------------------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
****************************************************************************
|
|||
|
*************** Output of molecule and basis set information ***************
|
|||
|
****************************************************************************
|
|||
|
|
|||
|
|
|||
|
The two title cards from your ".mol" input:
|
|||
|
------------------------------------------------------------------------
|
|||
|
1: CO/Scan
|
|||
|
2: Dalton Run w/o symmetry
|
|||
|
------------------------------------------------------------------------
|
|||
|
|
|||
|
Atomic type no. 1
|
|||
|
--------------------
|
|||
|
Nuclear charge: 5.00000
|
|||
|
Number of symmetry independent centers: 1
|
|||
|
Number of basis sets to read; 2
|
|||
|
Basis set file used for this atomic type with Z = 5 :
|
|||
|
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
|||
|
|
|||
|
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-pVQZ"
|
|||
|
|
|||
|
|
|||
|
SYMADD: Requested addition of symmetry
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Symmetry test threshold: 5.00E-06
|
|||
|
|
|||
|
@ The molecule is centered at center of mass and rotated
|
|||
|
@ so principal axes of inertia are along coordinate axes.
|
|||
|
|
|||
|
Symmetry class found: C(oo,v)
|
|||
|
|
|||
|
Symmetry Independent Centres
|
|||
|
----------------------------
|
|||
|
9 : 0.00000000 0.00000000 0.44025908 Isotope 1
|
|||
|
5 : 0.00000000 0.00000000 -0.75974092 Isotope 1
|
|||
|
|
|||
|
The following elements were found: X Y
|
|||
|
|
|||
|
|
|||
|
SYMGRP: Point group information
|
|||
|
-------------------------------
|
|||
|
|
|||
|
@ Full point group is: C(oo,v)
|
|||
|
@ Represented as: C2v
|
|||
|
|
|||
|
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
|||
|
|
|||
|
* The point group was generated by:
|
|||
|
|
|||
|
Reflection in the yz-plane
|
|||
|
Reflection in the xz-plane
|
|||
|
|
|||
|
* Group multiplication table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
|
E | E C2z Oxz Oyz
|
|||
|
C2z | C2z E Oyz Oxz
|
|||
|
Oxz | Oxz Oyz E C2z
|
|||
|
Oyz | Oyz Oxz C2z E
|
|||
|
|
|||
|
* Character table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
|
A1 | 1 1 1 1
|
|||
|
B1 | 1 -1 1 -1
|
|||
|
B2 | 1 -1 -1 1
|
|||
|
A2 | 1 1 -1 -1
|
|||
|
|
|||
|
* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
A1 | A1 B1 B2 A2
|
|||
|
B1 | B1 A1 A2 B2
|
|||
|
B2 | B2 A2 A1 B1
|
|||
|
A2 | A2 B2 B1 A1
|
|||
|
|
|||
|
|
|||
|
Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
B 11.009305
|
|||
|
F 18.998403
|
|||
|
|
|||
|
Total mass: 30.007708 amu
|
|||
|
Natural abundance: 80.100 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
|
|||
|
|
|||
|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVQZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 166 140
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7597409172
|
|||
|
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4402590828
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 B z 3
|
|||
|
2 F z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 B x 1
|
|||
|
4 F x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 B y 2
|
|||
|
6 F y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
B F
|
|||
|
------ ------
|
|||
|
B : 0.000000
|
|||
|
F : 0.635013 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
|||
|
between atoms 2 and 1, "F " and "B ".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F B 0.635013
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.810664 0.000000 1.000000 0.000000
|
|||
|
IC 2.810664 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 179807.69 MHz ( 5.997739 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 37.500000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 60 32 32 16
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 B s 1
|
|||
|
2 B s 2
|
|||
|
3 B s 3
|
|||
|
4 B s 4
|
|||
|
5 B s 5
|
|||
|
6 B pz 8
|
|||
|
7 B pz 11
|
|||
|
8 B pz 14
|
|||
|
9 B pz 17
|
|||
|
10 B dxx 18
|
|||
|
11 B dyy 21
|
|||
|
12 B dzz 23
|
|||
|
13 B dxx 24
|
|||
|
14 B dyy 27
|
|||
|
15 B dzz 29
|
|||
|
16 B dxx 30
|
|||
|
17 B dyy 33
|
|||
|
18 B dzz 35
|
|||
|
19 B fxxz 38
|
|||
|
20 B fyyz 43
|
|||
|
21 B fzzz 45
|
|||
|
22 B fxxz 48
|
|||
|
23 B fyyz 53
|
|||
|
24 B fzzz 55
|
|||
|
25 B g500 56
|
|||
|
26 B g500 59
|
|||
|
27 B g500 61
|
|||
|
28 B g500 66
|
|||
|
29 B g500 68
|
|||
|
30 B g500 70
|
|||
|
31 F s 71
|
|||
|
32 F s 72
|
|||
|
33 F s 73
|
|||
|
34 F s 74
|
|||
|
35 F s 75
|
|||
|
36 F pz 78
|
|||
|
37 F pz 81
|
|||
|
38 F pz 84
|
|||
|
39 F pz 87
|
|||
|
40 F dxx 88
|
|||
|
41 F dyy 91
|
|||
|
42 F dzz 93
|
|||
|
43 F dxx 94
|
|||
|
44 F dyy 97
|
|||
|
45 F dzz 99
|
|||
|
46 F dxx 100
|
|||
|
47 F dyy 103
|
|||
|
48 F dzz 105
|
|||
|
49 F fxxz 108
|
|||
|
50 F fyyz 113
|
|||
|
51 F fzzz 115
|
|||
|
52 F fxxz 118
|
|||
|
53 F fyyz 123
|
|||
|
54 F fzzz 125
|
|||
|
55 F g500 126
|
|||
|
56 F g500 129
|
|||
|
57 F g500 131
|
|||
|
58 F g500 136
|
|||
|
59 F g500 138
|
|||
|
60 F g500 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
61 B px 6
|
|||
|
62 B px 9
|
|||
|
63 B px 12
|
|||
|
64 B px 15
|
|||
|
65 B dxz 20
|
|||
|
66 B dxz 26
|
|||
|
67 B dxz 32
|
|||
|
68 B fxxx 36
|
|||
|
69 B fxyy 39
|
|||
|
70 B fxzz 41
|
|||
|
71 B fxxx 46
|
|||
|
72 B fxyy 49
|
|||
|
73 B fxzz 51
|
|||
|
74 B g500 58
|
|||
|
75 B g500 63
|
|||
|
76 B g500 65
|
|||
|
77 F px 76
|
|||
|
78 F px 79
|
|||
|
79 F px 82
|
|||
|
80 F px 85
|
|||
|
81 F dxz 90
|
|||
|
82 F dxz 96
|
|||
|
83 F dxz 102
|
|||
|
84 F fxxx 106
|
|||
|
85 F fxyy 109
|
|||
|
86 F fxzz 111
|
|||
|
87 F fxxx 116
|
|||
|
88 F fxyy 119
|
|||
|
89 F fxzz 121
|
|||
|
90 F g500 128
|
|||
|
91 F g500 133
|
|||
|
92 F g500 135
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
93 B py 7
|
|||
|
94 B py 10
|
|||
|
95 B py 13
|
|||
|
96 B py 16
|
|||
|
97 B dyz 22
|
|||
|
98 B dyz 28
|
|||
|
99 B dyz 34
|
|||
|
100 B fxxy 37
|
|||
|
101 B fyyy 42
|
|||
|
102 B fyzz 44
|
|||
|
103 B fxxy 47
|
|||
|
104 B fyyy 52
|
|||
|
105 B fyzz 54
|
|||
|
106 B g500 60
|
|||
|
107 B g500 67
|
|||
|
108 B g500 69
|
|||
|
109 F py 77
|
|||
|
110 F py 80
|
|||
|
111 F py 83
|
|||
|
112 F py 86
|
|||
|
113 F dyz 92
|
|||
|
114 F dyz 98
|
|||
|
115 F dyz 104
|
|||
|
116 F fxxy 107
|
|||
|
117 F fyyy 112
|
|||
|
118 F fyzz 114
|
|||
|
119 F fxxy 117
|
|||
|
120 F fyyy 122
|
|||
|
121 F fyzz 124
|
|||
|
122 F g500 130
|
|||
|
123 F g500 137
|
|||
|
124 F g500 139
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
125 B dxy 19
|
|||
|
126 B dxy 25
|
|||
|
127 B dxy 31
|
|||
|
128 B fxyz 40
|
|||
|
129 B fxyz 50
|
|||
|
130 B g500 57
|
|||
|
131 B g500 62
|
|||
|
132 B g500 64
|
|||
|
133 F dxy 89
|
|||
|
134 F dxy 95
|
|||
|
135 F dxy 101
|
|||
|
136 F fxyz 110
|
|||
|
137 F fxyz 120
|
|||
|
138 F g500 127
|
|||
|
139 F g500 132
|
|||
|
140 F g500 134
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z 0.16362716 0.41589873 1.38728882
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.43 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
|||
|
HERMIT - Megabytes written: 133.668
|
|||
|
|
|||
|
Time used in TWOINT is 3.82 seconds
|
|||
|
Total CPU time used in HERMIT: 4.47 seconds
|
|||
|
Total wall time used in HERMIT: 1.77 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 6 2 2 0
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-26.396559 -7.903953 -1.761153 -0.722407 -0.299380
|
|||
|
-0.101648
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.858140 -0.181760
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.858140 -0.181760
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 11:23:53 2020
|
|||
|
Host name : nazare089.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 140 | 60 32 32 16
|
|||
|
@ Number of basis functions 140 | 60 32 32 16
|
|||
|
|
|||
|
** 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 1.01 seconds
|
|||
|
WALL time used in FORMSUP is 0.62 seconds
|
|||
|
@ 1 -120.799243669 6.79D+00 -1.21D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.943981
|
|||
|
@ MULPOP B -0.98; F 0.98;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -121.813217620 2.00D+00 -1.01D+00 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.903912
|
|||
|
@ MULPOP B -0.63; F 0.63;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -121.907992988 4.09D-01 -9.48D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.929808
|
|||
|
@ MULPOP B -0.63; F 0.63;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -121.915999171 9.12D-02 -8.01D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.926270
|
|||
|
@ MULPOP B -0.53; F 0.53;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -121.916763691 2.02D-02 -7.65D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.926669
|
|||
|
@ MULPOP B -0.50; F 0.50;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -121.916836253 5.27D-03 -7.26D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.926643
|
|||
|
@ MULPOP B -0.49; F 0.49;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -121.916840889 9.62D-04 -4.64D-06 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.926667
|
|||
|
@ MULPOP B -0.49; F 0.49;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -121.916841086 1.28D-04 -1.96D-07 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.926662
|
|||
|
@ MULPOP B -0.49; F 0.49;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -121.916841088 1.48D-05 -2.38D-09 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.926662
|
|||
|
@ MULPOP B -0.49; F 0.49;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -121.916841088 1.54D-06 -2.24D-11 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.926662
|
|||
|
@ MULPOP B -0.49; F 0.49;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -121.916841088 3.14D-07 1.71D-13 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 11 iterations !
|
|||
|
@ Converged SCF energy, gradient: -121.916841088031 3.14D-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 -26.51468922 -7.83186673 -1.88819193 -0.93982035 -0.34538494
|
|||
|
0.09406418 0.17173675 0.35644522 0.37922883 0.44807221
|
|||
|
0.57727300 0.66045189 0.95191060 1.03557130 1.18571163
|
|||
|
1.19961426 1.34696519 1.39301061 1.73540045 2.05998330
|
|||
|
2.15161427 2.39914805 2.40904520 2.88592864 2.98791477
|
|||
|
|
|||
|
2 B1 -1.15498849 0.11396454 0.34430394 0.42593756 0.66309174
|
|||
|
0.90282498 1.23261530 1.23301289 1.43543046 1.77131125
|
|||
|
2.19906469 2.68636595 3.33491795 3.54956849 3.83367876
|
|||
|
3.93905080 4.17377971 4.71371706 5.28315034 5.54383227
|
|||
|
6.40588316
|
|||
|
|
|||
|
3 B2 -1.15498849 0.11396454 0.34430394 0.42593756 0.66309174
|
|||
|
0.90282498 1.23261530 1.23301289 1.43543046 1.77131125
|
|||
|
2.19906469 2.68636595 3.33491795 3.54956849 3.83367876
|
|||
|
3.93905080 4.17377971 4.71371706 5.28315034 5.54383227
|
|||
|
6.40588316
|
|||
|
|
|||
|
4 A2 0.37922883 1.03557130 1.18571163 2.15161427 2.40904520
|
|||
|
3.42551689 3.66153970 4.20863438 5.00467421 5.64314449
|
|||
|
7.53079597 11.82293079 12.65698066 15.29195635 16.26632192
|
|||
|
31.54383856
|
|||
|
|
|||
|
E(LUMO) : 0.09406418 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.34538494 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.43944912 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 2.104 0.987
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -121.916841088031
|
|||
|
@ Nuclear repulsion: 37.500000000000
|
|||
|
@ Electronic energy: -159.416841088031
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000314067
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 11:23:54 2020
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 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 -0.0017 -0.9810 0.0646 -0.0350 -0.0062 0.0919 -0.0847
|
|||
|
2 B :s -0.0044 -0.0154 -0.8384 0.7792 -0.6768 0.5248 -0.6228
|
|||
|
3 B :s 0.0134 -0.1897 0.1347 0.4139 0.2538 2.1753 -3.2282
|
|||
|
4 B :s 0.0015 0.0410 0.5156 -0.5889 -0.0127 -4.3537 6.9053
|
|||
|
5 B :s 0.0013 0.0039 0.2437 -0.2580 -0.3609 -6.0600 6.1452
|
|||
|
6 B :pz -0.0043 -0.2868 -0.9464 1.3000 0.7352 -0.2029 0.2857
|
|||
|
7 B :pz 0.0099 0.0796 0.2724 -0.0434 -0.0433 -1.4381 -0.4866
|
|||
|
8 B :pz 0.0026 0.1404 0.4704 -0.6075 -0.2059 2.1524 2.9947
|
|||
|
9 B :pz 0.0011 0.0736 0.2410 -0.3379 -0.1024 -0.9990 -1.5421
|
|||
|
10 B :dxx -0.0002 0.0013 0.0041 -0.0073 -0.0071 -0.1307 0.1242
|
|||
|
11 B :dyy -0.0002 0.0013 0.0041 -0.0073 -0.0071 -0.1307 0.1242
|
|||
|
12 B :dzz 0.0001 -0.0182 -0.0276 0.0509 0.0080 -0.1687 0.0884
|
|||
|
13 B :dxx -0.0004 0.0086 -0.0022 -0.0030 0.0360 1.1696 -1.3209
|
|||
|
14 B :dyy -0.0004 0.0086 -0.0022 -0.0030 0.0360 1.1696 -1.3209
|
|||
|
15 B :dzz -0.0001 0.0416 0.0056 -0.0086 0.0529 0.8460 -1.2725
|
|||
|
16 B :dxx 0.0000 -0.0001 -0.0010 0.0064 0.0176 1.1959 -1.3503
|
|||
|
17 B :dyy 0.0000 -0.0001 -0.0010 0.0064 0.0176 1.1959 -1.3503
|
|||
|
18 B :dzz -0.0000 0.0013 -0.0021 0.0096 0.0483 1.1689 -1.3823
|
|||
|
19 B :fxxz -0.0003 -0.0096 -0.0099 0.0080 0.0059 0.0107 -0.0192
|
|||
|
20 B :fyyz -0.0003 -0.0096 -0.0099 0.0080 0.0059 0.0107 -0.0192
|
|||
|
21 B :fzzz -0.0003 -0.0110 -0.0152 0.0158 0.0073 -0.0054 -0.0328
|
|||
|
22 B :fxxz -0.0003 0.0032 -0.0036 0.0016 0.0100 -0.2456 -0.2275
|
|||
|
23 B :fyyz -0.0003 0.0032 -0.0036 0.0016 0.0100 -0.2456 -0.2275
|
|||
|
24 B :fzzz -0.0002 0.0049 -0.0044 0.0027 0.0126 -0.2831 -0.2653
|
|||
|
25 B :g500 -0.0000 0.0007 0.0003 -0.0011 -0.0021 -0.0472 0.0509
|
|||
|
26 B :g500 -0.0000 0.0014 0.0006 -0.0022 -0.0043 -0.0943 0.1017
|
|||
|
27 B :g500 0.0001 -0.0032 -0.0015 0.0053 -0.0029 -0.0860 0.0913
|
|||
|
28 B :g500 -0.0000 0.0007 0.0003 -0.0011 -0.0021 -0.0472 0.0509
|
|||
|
29 B :g500 0.0001 -0.0032 -0.0015 0.0053 -0.0029 -0.0860 0.0913
|
|||
|
30 B :g500 0.0001 -0.0036 -0.0024 0.0063 -0.0007 -0.0407 0.0376
|
|||
|
31 F :s -1.0021 0.0087 0.0065 0.0063 0.0013 -0.0079 -0.0078
|
|||
|
32 F :s -0.0152 -0.1000 -1.0188 -0.0105 0.1894 0.0490 0.0644
|
|||
|
33 F :s -0.0014 -0.0081 0.0053 -0.0112 0.0215 0.1299 0.2196
|
|||
|
34 F :s -0.0077 0.2541 0.1579 -0.6873 -0.1035 1.0381 0.2938
|
|||
|
35 F :s 0.0083 -0.0974 0.0854 -0.0121 -0.2354 0.6175 -3.1150
|
|||
|
36 F :pz 0.0152 0.1017 0.2028 -1.1295 -0.0082 0.1359 0.0250
|
|||
|
37 F :pz -0.0069 0.0131 0.0016 -0.0637 -0.0120 0.0165 -0.0779
|
|||
|
38 F :pz 0.0014 -0.2332 -0.0894 0.6298 0.1309 -0.5031 0.5214
|
|||
|
39 F :pz -0.0041 -0.0134 -0.0378 0.0859 0.1089 -0.1005 0.7986
|
|||
|
43 F :dxx 0.0008 0.0065 0.0027 -0.0104 -0.0037 0.0110 0.0111
|
|||
|
44 F :dyy 0.0008 0.0065 0.0027 -0.0104 -0.0037 0.0110 0.0111
|
|||
|
45 F :dzz 0.0018 -0.0233 -0.0248 0.0354 0.0192 0.0073 0.0362
|
|||
|
46 F :dxx -0.0009 0.0113 -0.0020 -0.0506 0.0036 0.1472 0.1998
|
|||
|
47 F :dyy -0.0009 0.0113 -0.0020 -0.0506 0.0036 0.1472 0.1998
|
|||
|
48 F :dzz -0.0015 0.0310 -0.0046 -0.0924 0.0023 0.1647 0.0794
|
|||
|
52 F :fxxz -0.0004 0.0105 0.0040 -0.0343 -0.0037 0.0170 -0.0378
|
|||
|
53 F :fyyz -0.0004 0.0105 0.0040 -0.0343 -0.0037 0.0170 -0.0378
|
|||
|
54 F :fzzz -0.0004 0.0110 0.0051 -0.0350 -0.0061 0.0212 -0.0190
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 B :s -0.0155 0.0000 0.2051 -0.1549 -0.2913 -0.1188 0.0000
|
|||
|
2 B :s -0.3350 0.0000 0.7198 -0.3324 -1.4068 -1.0821 0.0000
|
|||
|
3 B :s -3.6045 -0.0000 6.5101 -7.5161 -11.5493 2.1380 0.0000
|
|||
|
4 B :s -20.8718 0.0000 -4.5421 23.6333 -19.8515 42.5118 0.0000
|
|||
|
5 B :s -3.0311 -0.0000 -7.8019 7.0119 -0.6586 4.8866 -0.0000
|
|||
|
6 B :pz 0.0554 -0.0000 0.2806 -0.5661 -0.3160 -0.2445 -0.0000
|
|||
|
7 B :pz -7.0398 -0.0000 -1.4442 -0.6122 -6.6571 13.2043 0.0000
|
|||
|
8 B :pz 2.9873 -0.0000 7.3483 9.3042 11.0156 -9.0011 -0.0000
|
|||
|
9 B :pz -0.3505 0.0000 -1.1229 -1.1701 0.4268 0.7401 0.0000
|
|||
|
10 B :dxx -0.0023 -0.1388 -0.3131 0.2843 0.2807 0.2364 -0.2733
|
|||
|
11 B :dyy -0.0023 0.1388 -0.3131 0.2843 0.2807 0.2364 0.2733
|
|||
|
12 B :dzz -0.1703 -0.0000 -0.2909 0.2047 0.7834 0.3209 0.0000
|
|||
|
13 B :dxx 0.8398 0.7582 2.5284 -3.0360 -1.6463 -2.7589 2.1340
|
|||
|
14 B :dyy 0.8398 -0.7582 2.5284 -3.0360 -1.6463 -2.7589 -2.1340
|
|||
|
15 B :dzz -0.8207 0.0000 2.2667 -2.7977 -3.7355 0.8347 0.0000
|
|||
|
16 B :dxx 1.6955 -0.6629 1.8152 -2.5163 0.4192 -2.5178 -0.5199
|
|||
|
17 B :dyy 1.6955 0.6629 1.8152 -2.5163 0.4192 -2.5178 0.5199
|
|||
|
18 B :dzz 0.3182 -0.0000 2.8577 -2.0550 2.6138 -1.5768 -0.0000
|
|||
|
19 B :fxxz 0.0643 -0.0055 -0.0076 -0.0687 -0.0847 -0.0711 0.0191
|
|||
|
20 B :fyyz 0.0643 0.0055 -0.0076 -0.0687 -0.0847 -0.0711 -0.0191
|
|||
|
21 B :fzzz -0.0111 0.0000 -0.0044 -0.0835 0.0290 0.0514 0.0000
|
|||
|
22 B :fxxz -1.1288 -0.0313 -0.4254 -0.5362 -2.2412 2.5666 0.2792
|
|||
|
23 B :fyyz -1.1288 0.0313 -0.4254 -0.5362 -2.2412 2.5666 -0.2792
|
|||
|
24 B :fzzz -1.3407 0.0000 -0.3899 -0.5785 -1.8655 2.9163 0.0000
|
|||
|
25 B :g500 -0.0243 -0.0639 -0.1054 0.1168 0.0641 0.1097 -0.1584
|
|||
|
26 B :g500 -0.0486 -0.0000 -0.2109 0.2335 0.1282 0.2195 0.0000
|
|||
|
27 B :g500 -0.0012 -0.0693 -0.1964 0.2024 0.3035 0.0759 -0.1250
|
|||
|
28 B :g500 -0.0243 0.0639 -0.1054 0.1168 0.0641 0.1097 0.1584
|
|||
|
29 B :g500 -0.0012 0.0693 -0.1964 0.2024 0.3035 0.0759 0.1250
|
|||
|
30 B :g500 0.0109 -0.0000 -0.0846 0.0856 0.2876 -0.0157 -0.0000
|
|||
|
31 F :s 0.0290 -0.0000 -0.0459 -0.0386 0.0128 -0.0295 -0.0000
|
|||
|
32 F :s 0.0563 -0.0000 -0.3651 -0.3452 0.0956 -0.2534 0.0000
|
|||
|
33 F :s -0.2873 -0.0000 0.5648 0.6291 -0.6245 0.1010 -0.0000
|
|||
|
34 F :s 2.2044 0.0000 1.6463 1.1374 -2.6874 -3.4582 -0.0000
|
|||
|
35 F :s 24.9045 -0.0000 -10.8180 -13.4731 35.1225 -40.6182 -0.0000
|
|||
|
36 F :pz 0.1765 0.0000 -0.2321 0.0060 0.1290 0.1813 0.0000
|
|||
|
37 F :pz -0.0001 0.0000 -0.0138 -0.1511 -0.0948 0.0847 -0.0000
|
|||
|
38 F :pz -2.0558 -0.0000 -0.1583 1.1377 -0.9623 2.8871 0.0000
|
|||
|
39 F :pz -4.1345 0.0000 0.4570 1.6517 -14.3838 6.3148 0.0000
|
|||
|
40 F :dxx -0.0111 -0.0013 0.0148 0.0171 -0.0070 0.0092 0.0060
|
|||
|
41 F :dyy -0.0111 0.0013 0.0148 0.0171 -0.0070 0.0092 -0.0060
|
|||
|
42 F :dzz -0.0106 0.0000 0.0181 0.0040 -0.0026 0.0099 0.0000
|
|||
|
43 F :dxx -0.0221 -0.0041 0.0398 0.0457 -0.0350 0.0166 0.0117
|
|||
|
44 F :dyy -0.0221 0.0041 0.0398 0.0457 -0.0350 0.0166 -0.0117
|
|||
|
45 F :dzz -0.0069 0.0000 0.0390 0.0500 -0.0994 -0.0442 -0.0000
|
|||
|
46 F :dxx -0.4121 0.0125 0.6651 0.7047 -0.9195 0.4143 -0.1063
|
|||
|
47 F :dyy -0.4121 -0.0125 0.6651 0.7047 -0.9195 0.4143 0.1063
|
|||
|
48 F :dzz -0.2347 0.0000 0.6897 0.4624 -0.0749 0.1927 -0.0000
|
|||
|
52 F :fxxz 0.0530 -0.0044 -0.0097 -0.0940 -0.0905 -0.0464 0.0172
|
|||
|
53 F :fyyz 0.0530 0.0044 -0.0097 -0.0940 -0.0905 -0.0464 -0.0172
|
|||
|
54 F :fzzz 0.0652 0.0000 -0.0068 -0.0503 -0.1116 -0.0863 -0.0000
|
|||
|
56 F :g500 -0.0091 -0.0000 0.0105 0.0145 -0.0080 0.0072 -0.0000
|
|||
|
57 F :g500 -0.0049 -0.0001 0.0134 0.0084 -0.0058 0.0021 0.0015
|
|||
|
59 F :g500 -0.0049 0.0001 0.0134 0.0084 -0.0058 0.0021 -0.0015
|
|||
|
|
|||
|
Orbital 15
|
|||
|
10 B :dxx -0.2584
|
|||
|
11 B :dyy 0.2584
|
|||
|
13 B :dxx 1.0726
|
|||
|
14 B :dyy -1.0726
|
|||
|
16 B :dxx -0.2495
|
|||
|
17 B :dyy 0.2495
|
|||
|
19 B :fxxz -0.0605
|
|||
|
20 B :fyyz 0.0605
|
|||
|
22 B :fxxz -0.6212
|
|||
|
23 B :fyyz 0.6212
|
|||
|
25 B :g500 -0.0955
|
|||
|
27 B :g500 -0.1834
|
|||
|
28 B :g500 0.0955
|
|||
|
29 B :g500 0.1834
|
|||
|
46 F :dxx 0.4274
|
|||
|
47 F :dyy -0.4274
|
|||
|
52 F :fxxz -0.0662
|
|||
|
53 F :fyyz 0.0662
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 B :px 0.9118 -0.0418 0.3173 -0.2468 -0.9128 -0.9176 -0.0000
|
|||
|
2 B :px -0.2022 -0.5999 -1.5066 -0.2629 -3.6055 -0.1189 -0.0000
|
|||
|
3 B :px -0.4907 2.5190 2.0031 8.9554 0.2961 11.3295 0.0000
|
|||
|
4 B :px -0.2268 -1.5472 -0.7827 -1.3751 -0.4321 -0.5722 -0.0000
|
|||
|
5 B :dxz 0.0498 0.0109 -0.3629 0.3416 -0.1963 -0.2528 -0.0000
|
|||
|
6 B :dxz 0.0404 0.0004 0.7430 -0.4421 -2.0414 3.8967 -0.0000
|
|||
|
7 B :dxz 0.0002 -0.0877 -1.3583 1.4969 -2.3771 1.1250 -0.0000
|
|||
|
8 B :fxxx 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 0.0266
|
|||
|
9 B :fxyy 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 -0.0798
|
|||
|
10 B :fxzz 0.0283 -0.0134 -0.0688 0.0057 -0.1090 -0.0133 0.0000
|
|||
|
11 B :fxxx 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 -0.2179
|
|||
|
12 B :fxyy 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 0.6537
|
|||
|
13 B :fxzz 0.0218 -0.2864 -0.4566 -0.5401 -1.0788 -0.4950 -0.0000
|
|||
|
14 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 -0.0054
|
|||
|
15 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 0.0161
|
|||
|
16 B :g500 0.0045 -0.0028 -0.1343 0.1111 0.0054 -0.2238 -0.0000
|
|||
|
17 F :px 0.9440 0.1684 -0.1569 -0.3436 0.0772 0.4149 -0.0000
|
|||
|
18 F :px -0.0000 -0.0316 -0.1246 0.0328 -0.2082 -0.0566 0.0000
|
|||
|
19 F :px -0.1514 0.1480 1.2565 -1.0340 2.4361 -0.4678 0.0000
|
|||
|
20 F :px -0.1347 0.1386 1.0988 -2.1551 7.0309 -5.9265 0.0000
|
|||
|
21 F :dxz -0.0070 -0.0005 -0.0080 0.0082 -0.0068 0.0179 0.0000
|
|||
|
22 F :dxz -0.0450 -0.0058 -0.0079 0.0119 0.0528 -0.0365 -0.0000
|
|||
|
23 F :dxz -0.0110 -0.0040 -0.3347 0.4187 -0.7467 0.6056 -0.0000
|
|||
|
27 F :fxxx 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 0.0012
|
|||
|
28 F :fxyy 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 -0.0035
|
|||
|
29 F :fxzz 0.0131 -0.0153 -0.0348 -0.0264 -0.0213 -0.1011 -0.0000
|
|||
|
32 F :g500 -0.0013 0.0004 -0.0052 0.0094 -0.0132 0.0125 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 B :px -0.0914 0.9600 0.6298 0.0130
|
|||
|
2 B :px -3.1686 -5.4036 4.1849 -4.1124
|
|||
|
3 B :px -7.9016 4.4222 5.3053 -8.5048
|
|||
|
4 B :px 0.5687 -1.0551 -0.3894 0.3856
|
|||
|
5 B :dxz -1.5601 -0.0571 -0.3468 -0.3904
|
|||
|
6 B :dxz 3.0085 -4.0326 8.3438 -2.3706
|
|||
|
7 B :dxz -1.7804 -1.5733 0.9395 -0.8264
|
|||
|
8 B :fxxx 0.1791 -0.0196 -0.1032 0.2516
|
|||
|
9 B :fxyy 0.1791 -0.0196 -0.1032 0.2516
|
|||
|
10 B :fxzz -0.1848 -0.2431 0.2248 0.1107
|
|||
|
11 B :fxxx 0.9166 -1.1146 -0.4562 0.8737
|
|||
|
12 B :fxyy 0.9166 -1.1146 -0.4562 0.8737
|
|||
|
13 B :fxzz -0.1077 -2.5838 1.4990 0.8742
|
|||
|
14 B :g500 -0.4302 0.1280 -0.4344 0.1074
|
|||
|
15 B :g500 -0.4302 0.1280 -0.4344 0.1074
|
|||
|
16 B :g500 -0.5422 0.0105 -0.2768 0.1659
|
|||
|
17 F :px -0.3086 0.0957 -0.5317 0.4502
|
|||
|
18 F :px -0.4669 -1.1272 1.5869 0.9114
|
|||
|
19 F :px 5.3869 7.1033 -10.4548 -1.6630
|
|||
|
20 F :px 3.6825 6.1120 -5.5273 4.4978
|
|||
|
21 F :dxz -0.0236 -0.0311 0.0271 -0.0501
|
|||
|
22 F :dxz 0.0174 -0.0216 -0.0992 -0.0070
|
|||
|
23 F :dxz -1.4836 -0.9680 0.4712 -2.7604
|
|||
|
24 F :fxxx -0.0041 -0.0112 0.0167 0.0152
|
|||
|
25 F :fxyy -0.0041 -0.0112 0.0167 0.0152
|
|||
|
26 F :fxzz 0.0029 -0.0038 0.0166 0.0084
|
|||
|
27 F :fxxx -0.2029 -0.4590 0.6805 0.3435
|
|||
|
28 F :fxyy -0.2029 -0.4590 0.6805 0.3435
|
|||
|
29 F :fxzz -0.0789 -0.4254 0.6168 0.6584
|
|||
|
30 F :g500 -0.0167 -0.0120 0.0376 -0.0101
|
|||
|
31 F :g500 -0.0167 -0.0120 0.0376 -0.0101
|
|||
|
32 F :g500 -0.0313 -0.0139 0.0345 -0.0379
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 B :py 0.9118 -0.0418 0.3173 -0.2468 -0.9128 -0.9176 -0.0000
|
|||
|
2 B :py -0.2022 -0.5999 -1.5066 -0.2629 -3.6055 -0.1189 -0.0000
|
|||
|
3 B :py -0.4907 2.5190 2.0031 8.9554 0.2961 11.3295 0.0000
|
|||
|
4 B :py -0.2268 -1.5472 -0.7827 -1.3751 -0.4321 -0.5722 0.0000
|
|||
|
5 B :dyz 0.0498 0.0109 -0.3629 0.3416 -0.1963 -0.2528 -0.0000
|
|||
|
6 B :dyz 0.0404 0.0004 0.7430 -0.4421 -2.0414 3.8967 -0.0000
|
|||
|
7 B :dyz 0.0002 -0.0877 -1.3583 1.4969 -2.3771 1.1250 -0.0000
|
|||
|
8 B :fxxy 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 -0.0798
|
|||
|
9 B :fyyy 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 0.0266
|
|||
|
10 B :fyzz 0.0283 -0.0134 -0.0688 0.0057 -0.1090 -0.0133 -0.0000
|
|||
|
11 B :fxxy 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 0.6537
|
|||
|
12 B :fyyy 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 -0.2179
|
|||
|
13 B :fyzz 0.0218 -0.2864 -0.4566 -0.5401 -1.0788 -0.4950 -0.0000
|
|||
|
14 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 0.0161
|
|||
|
15 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 -0.0054
|
|||
|
16 B :g500 0.0045 -0.0028 -0.1343 0.1111 0.0054 -0.2238 0.0000
|
|||
|
17 F :py 0.9440 0.1684 -0.1569 -0.3436 0.0772 0.4149 -0.0000
|
|||
|
18 F :py -0.0000 -0.0316 -0.1246 0.0328 -0.2082 -0.0566 0.0000
|
|||
|
19 F :py -0.1514 0.1480 1.2565 -1.0340 2.4361 -0.4678 0.0000
|
|||
|
20 F :py -0.1347 0.1386 1.0988 -2.1551 7.0309 -5.9265 0.0000
|
|||
|
21 F :dyz -0.0070 -0.0005 -0.0080 0.0082 -0.0068 0.0179 0.0000
|
|||
|
22 F :dyz -0.0450 -0.0058 -0.0079 0.0119 0.0528 -0.0365 0.0000
|
|||
|
23 F :dyz -0.0110 -0.0040 -0.3347 0.4187 -0.7467 0.6056 -0.0000
|
|||
|
27 F :fxxy 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 -0.0035
|
|||
|
28 F :fyyy 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 0.0012
|
|||
|
29 F :fyzz 0.0131 -0.0153 -0.0348 -0.0264 -0.0213 -0.1011 0.0000
|
|||
|
32 F :g500 -0.0013 0.0004 -0.0052 0.0094 -0.0132 0.0125 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 B :py -0.0914 0.9600 0.6298 0.0130
|
|||
|
2 B :py -3.1686 -5.4036 4.1849 -4.1124
|
|||
|
3 B :py -7.9016 4.4222 5.3053 -8.5048
|
|||
|
4 B :py 0.5687 -1.0551 -0.3894 0.3856
|
|||
|
5 B :dyz -1.5601 -0.0571 -0.3468 -0.3904
|
|||
|
6 B :dyz 3.0085 -4.0326 8.3438 -2.3706
|
|||
|
7 B :dyz -1.7804 -1.5733 0.9395 -0.8264
|
|||
|
8 B :fxxy 0.1791 -0.0196 -0.1032 0.2516
|
|||
|
9 B :fyyy 0.1791 -0.0196 -0.1032 0.2516
|
|||
|
10 B :fyzz -0.1848 -0.2431 0.2248 0.1107
|
|||
|
11 B :fxxy 0.9166 -1.1146 -0.4562 0.8737
|
|||
|
12 B :fyyy 0.9166 -1.1146 -0.4562 0.8737
|
|||
|
13 B :fyzz -0.1077 -2.5838 1.4990 0.8742
|
|||
|
14 B :g500 -0.4302 0.1280 -0.4344 0.1074
|
|||
|
15 B :g500 -0.4302 0.1280 -0.4344 0.1074
|
|||
|
16 B :g500 -0.5422 0.0105 -0.2768 0.1659
|
|||
|
17 F :py -0.3086 0.0957 -0.5317 0.4502
|
|||
|
18 F :py -0.4669 -1.1272 1.5869 0.9114
|
|||
|
19 F :py 5.3869 7.1033 -10.4548 -1.6630
|
|||
|
20 F :py 3.6825 6.1120 -5.5273 4.4978
|
|||
|
21 F :dyz -0.0236 -0.0311 0.0271 -0.0501
|
|||
|
22 F :dyz 0.0174 -0.0216 -0.0992 -0.0070
|
|||
|
23 F :dyz -1.4836 -0.9680 0.4712 -2.7604
|
|||
|
24 F :fxxy -0.0041 -0.0112 0.0167 0.0152
|
|||
|
25 F :fyyy -0.0041 -0.0112 0.0167 0.0152
|
|||
|
26 F :fyzz 0.0029 -0.0038 0.0166 0.0084
|
|||
|
27 F :fxxy -0.2029 -0.4590 0.6805 0.3435
|
|||
|
28 F :fyyy -0.2029 -0.4590 0.6805 0.3435
|
|||
|
29 F :fyzz -0.0789 -0.4254 0.6168 0.6584
|
|||
|
30 F :g500 -0.0167 -0.0120 0.0376 -0.0101
|
|||
|
31 F :g500 -0.0167 -0.0120 0.0376 -0.0101
|
|||
|
32 F :g500 -0.0313 -0.0139 0.0345 -0.0379
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 B :dxy 0.2776 -0.5466 -0.5169 -0.0902 -1.7874 -0.0000 0.4976
|
|||
|
2 B :dxy -1.5165 4.2680 2.1452 3.9296 5.8432 0.0000 -0.1659
|
|||
|
3 B :dxy 1.3258 -1.0399 -0.4990 -0.4209 -0.7618 -0.0000 0.0526
|
|||
|
4 B :fxyz 0.0109 0.0381 -0.1210 0.5911 -0.4569 -0.0000 0.0237
|
|||
|
5 B :fxyz 0.0626 0.5584 -1.2424 1.1656 -0.5373 -0.0000 0.7902
|
|||
|
6 B :g500 0.1278 -0.3168 -0.1910 -0.2381 -0.6901 -0.2893 -0.0100
|
|||
|
7 B :g500 0.1278 -0.3168 -0.1910 -0.2381 -0.6901 0.2893 -0.0100
|
|||
|
8 B :g500 0.1386 -0.2500 -0.3669 0.0894 -0.8869 -0.0000 1.0077
|
|||
|
9 F :dxy 0.0027 0.0120 -0.0003 -0.0333 0.0010 -0.0000 -0.0436
|
|||
|
10 F :dxy 0.0082 0.0234 -0.0027 -0.0634 -0.0341 0.0000 0.0981
|
|||
|
11 F :dxy -0.0249 -0.2126 0.8548 -3.0087 1.6427 0.0000 -1.6174
|
|||
|
12 F :fxyz -0.0019 -0.0051 0.0114 -0.0219 0.0240 -0.0000 -0.0135
|
|||
|
13 F :fxyz 0.0089 0.0344 -0.1324 0.3903 -0.2311 -0.0000 0.3020
|
|||
|
14 F :g500 -0.0002 0.0020 -0.0002 0.0032 0.0001 0.0038 -0.0407
|
|||
|
15 F :g500 -0.0002 0.0020 -0.0002 0.0032 0.0001 -0.0038 -0.0407
|
|||
|
16 F :g500 0.0001 0.0030 0.0042 -0.0299 0.0170 0.0000 -0.0382
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 B :dxy 0.7833 0.0980 -0.8599
|
|||
|
2 B :dxy 2.1925 -5.2890 -0.8487
|
|||
|
3 B :dxy -0.1265 0.5083 0.0287
|
|||
|
4 B :fxyz 2.1173 0.6395 -0.4254
|
|||
|
5 B :fxyz 0.7248 0.1295 -0.4894
|
|||
|
6 B :g500 -0.1580 0.6989 -0.0195
|
|||
|
7 B :g500 -0.1580 0.6989 -0.0195
|
|||
|
8 B :g500 0.8742 0.8956 0.0528
|
|||
|
9 F :dxy -0.0128 -0.0394 -0.1474
|
|||
|
10 F :dxy 0.2953 0.0472 -0.0260
|
|||
|
11 F :dxy -3.5984 -0.8605 1.9565
|
|||
|
12 F :fxyz -0.0315 -0.0123 0.0900
|
|||
|
13 F :fxyz 0.6971 0.4154 -1.4035
|
|||
|
14 F :g500 -0.0299 -0.0238 -0.0912
|
|||
|
15 F :g500 -0.0299 -0.0238 -0.0912
|
|||
|
16 F :g500 -0.0975 -0.0359 -0.0660
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 2.18 seconds
|
|||
|
Total wall time used in SIRIUS : 1.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 11:23:54 2020
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5147
|
|||
|
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8319
|
|||
|
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 : 227
|
|||
|
Number of t2 amplitudes : 59043
|
|||
|
Total number of amplitudes in ccsd : 59270
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -122.2467048315045730
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -122.2466870896964082
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -122.2480737755773532
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -122.2481915342881962
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -122.2481459469004932
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -122.2481425789605680
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -122.2481445465850243
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -122.2481445234673600
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -122.2481444710264071
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -122.2481444855896768
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -122.2481444870943648
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -122.248144487094
|
|||
|
Final 2-norm of the CC vector function: 1.74738717D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -121.9168410880
|
|||
|
|
|||
|
Total MP2 energy: -122.2467048315
|
|||
|
|
|||
|
Total CC2 energy: -122.2481444871
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 59270
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.111
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2594052837 7.0587768410
|
|||
|
2 0.3333033230 9.0696447802
|
|||
|
3 0.4796895168 13.0530157421
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -121.988739203388477
|
|||
|
@@ 1 2 -121.914841164109234
|
|||
|
@@ 1 3 -121.768454970333750
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0588 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5176 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4824 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2676
|
|||
|
|
|||
|
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 | 111 | | 0.973784 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.073644 |
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.055178 |
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.052660 |
|
|||
|
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.043930 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197502
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031511
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7158 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5406
|
|||
|
|
|||
|
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 | 112 | | 0.976206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057370 |
|
|||
|
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.085440 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.036660 |
|
|||
|
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.039131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197703
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0530 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4603 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5397 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 113 | | 0.976386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.038076 |
|
|||
|
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.074201 |
|
|||
|
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.034277 |
|
|||
|
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.034838 |
|
|||
|
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.046697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197444
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031873
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118313
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.111
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2399657240 6.5297995123
|
|||
|
2 0.2981748840 8.1137513314
|
|||
|
3 0.4434048560 12.0656598964
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -122.008178763118721
|
|||
|
@@ 1 2 -121.949969603054626
|
|||
|
@@ 1 3 -121.804739631122175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5298 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4959 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0825 % / 0.4216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0485
|
|||
|
|
|||
|
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 | 111 | | 0.958828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028392 |
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.025253 |
|
|||
|
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.016825 |
|
|||
|
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.014814 |
|
|||
|
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.019031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5905 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0516 % / 0.3579 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.5944
|
|||
|
|
|||
|
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 | 112 | | 0.964687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.030104 |
|
|||
|
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.017355 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.014648 |
|
|||
|
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.022862 |
|
|||
|
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.013109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199590
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012799
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5031 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0704 % / 0.4265 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.1503
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 113 | | 0.965541 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.034492 |
|
|||
|
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.022613 |
|
|||
|
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | 0.014232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199502
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014099
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55432
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 64
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 65
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2663099056 7.2466611605
|
|||
|
2 0.4486179714 12.2075159837
|
|||
|
3 0.5346717926 14.5491595738
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -121.981834581482417
|
|||
|
@@ 2 2 -121.799526515677996
|
|||
|
@@ 2 3 -121.713472694526629
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2467 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7116 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4231
|
|||
|
|
|||
|
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 | 63 | | 0.974948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085142 |
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.081074 |
|
|||
|
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.063621 |
|
|||
|
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.040862 |
|
|||
|
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.043416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196684
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6984 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5152
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 3 | 64 | | 0.977233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.046220 |
|
|||
|
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.041564 |
|
|||
|
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.035386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197685
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030342
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3705
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 3 | 65 | | 0.969450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.073453 |
|
|||
|
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.063088 |
|
|||
|
| 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.045727 |
|
|||
|
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.057900 |
|
|||
|
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.046703 |
|
|||
|
| 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.041540 |
|
|||
|
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.038781 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196621
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036611
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 110700
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 64
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 65
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2266792433 6.1682559828
|
|||
|
2 0.3772203644 10.2646882662
|
|||
|
3 0.5245622030 14.2740636474
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -122.021465243758186
|
|||
|
@@ 2 2 -121.870924122743148
|
|||
|
@@ 2 3 -121.723582284110321
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6187 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0534 % / 0.3279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.1629
|
|||
|
|
|||
|
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 | 63 | | 0.909238 |
|
|||
|
| 2 1 | 2 3 | 64 | | -0.360360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020179 |
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024361 |
|
|||
|
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015327 |
|
|||
|
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.015063 |
|
|||
|
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.013232 |
|
|||
|
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.013842 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199618
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5206 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0678 % / 0.4116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.4076
|
|||
|
|
|||
|
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 | 63 | | 0.379972 |
|
|||
|
| 2 1 | 2 3 | 64 | | 0.886426 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017025 |
|
|||
|
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.024159 |
|
|||
|
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.020391 |
|
|||
|
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.017189 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199520
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4289 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0727 % / 0.4984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1951
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 3 | 65 | | 0.961017 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.024784 |
|
|||
|
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.031492 |
|
|||
|
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018568 |
|
|||
|
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016524 |
|
|||
|
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.015255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199428
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015114
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55432
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 64
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 65
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2663099056 7.2466611605
|
|||
|
2 0.4486179714 12.2075159837
|
|||
|
3 0.5346717926 14.5491595738
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -121.981834581482374
|
|||
|
@@ 3 2 -121.799526515677968
|
|||
|
@@ 3 3 -121.713472694525848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2467 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7116 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4231
|
|||
|
|
|||
|
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 | 63 | | 0.974948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085142 |
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.081074 |
|
|||
|
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.063621 |
|
|||
|
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.040862 |
|
|||
|
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.043416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196684
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6984 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5152
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 3 | 64 | | 0.977233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.046220 |
|
|||
|
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.041564 |
|
|||
|
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.035386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197685
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030342
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3705
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 3 | 65 | | 0.969450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.073453 |
|
|||
|
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.063088 |
|
|||
|
| 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.045727 |
|
|||
|
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.057900 |
|
|||
|
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.046703 |
|
|||
|
| 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.041540 |
|
|||
|
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.038781 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196621
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036611
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 110700
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 64
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 65
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2266792433 6.1682559828
|
|||
|
2 0.3772203644 10.2646882662
|
|||
|
3 0.5245622030 14.2740636474
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -122.021465243758172
|
|||
|
@@ 3 2 -121.870924122743048
|
|||
|
@@ 3 3 -121.723582284109710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6187 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0534 % / 0.3279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.1629
|
|||
|
|
|||
|
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 | 63 | | 0.909238 |
|
|||
|
| 3 1 | 2 3 | 64 | | -0.360360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020179 |
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024361 |
|
|||
|
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015327 |
|
|||
|
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.015063 |
|
|||
|
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.013232 |
|
|||
|
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.013842 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199618
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5206 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0678 % / 0.4116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.4076
|
|||
|
|
|||
|
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 | 63 | | 0.379972 |
|
|||
|
| 3 1 | 2 3 | 64 | | 0.886426 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017025 |
|
|||
|
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.024159 |
|
|||
|
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.020391 |
|
|||
|
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.017189 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199520
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4289 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0727 % / 0.4984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1951
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 3 | 65 | | 0.961017 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.024784 |
|
|||
|
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.031492 |
|
|||
|
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018568 |
|
|||
|
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016524 |
|
|||
|
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.015255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199428
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015114
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51976
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4688583675 12.7582851781
|
|||
|
2 0.9165941404 24.9417953197
|
|||
|
3 0.9259620190 25.1967082634
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -121.779286119594218
|
|||
|
@@ 4 2 -121.331550346670980
|
|||
|
@@ 4 3 -121.322182468074473
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3911 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6089 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1681
|
|||
|
|
|||
|
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 | 33 | | 0.978819 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.071742 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.038712 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.038713 |
|
|||
|
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.038579 |
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.066104 |
|
|||
|
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.054425 |
|
|||
|
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.064067 |
|
|||
|
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | 0.040482 |
|
|||
|
| 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | 0.040249 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196358
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037994
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.8553 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.1447 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3490
|
|||
|
|
|||
|
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 | 80 | | -0.215363 |
|
|||
|
| 3 2 | 1 1 | 49 | | -0.215363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.941429 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065895
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1967 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7739 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2261 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2585
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 17 | | 0.963622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.047464 |
|
|||
|
| 4 1 1 1 | 8 35 1 1 | 8 35 | 30644 | -0.050814 |
|
|||
|
| 3 1 2 1 | 14 34 1 1 | 62 34 | 30588 | 0.049526 |
|
|||
|
| 3 1 2 1 | 12 35 1 1 | 60 35 | 30696 | -0.054005 |
|
|||
|
| 2 1 3 1 | 12 35 1 1 | 91 35 | 30727 | -0.054005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194704
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045721
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 103842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4555018900 12.3948369375
|
|||
|
2 0.9152078145 24.9040714720
|
|||
|
3 0.9260618842 25.1994257328
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -121.792642597083329
|
|||
|
@@ 4 2 -121.332936672605186
|
|||
|
@@ 4 3 -121.322082602906804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3948 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5553 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0601 % / 0.3846 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.9617
|
|||
|
|
|||
|
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 | 33 | | 0.991594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.023581 |
|
|||
|
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.024511 |
|
|||
|
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.019090 |
|
|||
|
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.015209 |
|
|||
|
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.016159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199555
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013338
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9041 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.1434 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1421 % / 72.7144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6104
|
|||
|
|
|||
|
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 | 80 | | -0.352985 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.352987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.850728 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.104199
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.170712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0904 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6036 % / 1.3060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1671
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 17 | | -0.978973 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.013553 |
|
|||
|
| 3 2 1 1 | 2 1 3 2 | 64 32 | (-) 5148 | -0.010665 |
|
|||
|
| 3 2 1 1 | 3 1 3 2 | 65 32 | (-) 5149 | -0.006836 |
|
|||
|
| 3 2 1 1 | 2 2 3 2 | 64 33 | (-) 5312 | 0.008063 |
|
|||
|
| 3 2 1 1 | 1 3 3 2 | 63 34 | (-) 5475 | -0.006568 |
|
|||
|
| 3 2 1 1 | 2 3 3 2 | 64 34 | (-) 5476 | 0.005658 |
|
|||
|
| 3 2 1 1 | 3 3 3 2 | 65 34 | (-) 5477 | 0.005813 |
|
|||
|
| 3 2 1 1 | 1 6 3 2 | 63 37 | (-) 5967 | -0.006128 |
|
|||
|
| 3 2 1 1 | 2 6 3 2 | 64 37 | (-) 5968 | 0.007101 |
|
|||
|
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.013555 |
|
|||
|
| 3 2 1 1 | 2 1 2 3 | 33 63 | (+) 10201 | -0.005687 |
|
|||
|
| 3 2 1 1 | 3 1 2 3 | 34 63 | (-) 10202 | 0.006568 |
|
|||
|
| 3 2 1 1 | 6 1 2 3 | 37 63 | (-) 10205 | 0.006128 |
|
|||
|
| 3 2 1 1 | 1 2 2 3 | 32 64 | (+) 10364 | 0.005687 |
|
|||
|
| 3 2 1 1 | 1 2 2 3 | 32 64 | (-) 10364 | 0.010665 |
|
|||
|
| 3 2 1 1 | 2 2 2 3 | 33 64 | (-) 10365 | -0.008063 |
|
|||
|
| 3 2 1 1 | 3 2 2 3 | 34 64 | (-) 10366 | -0.005658 |
|
|||
|
| 3 2 1 1 | 6 2 2 3 | 37 64 | (+) 10369 | -0.005785 |
|
|||
|
| 3 2 1 1 | 6 2 2 3 | 37 64 | (-) 10369 | -0.007101 |
|
|||
|
| 3 2 1 1 | 1 3 2 3 | 32 65 | (-) 10528 | 0.006836 |
|
|||
|
| 3 2 1 1 | 3 3 2 3 | 34 65 | (-) 10530 | -0.005813 |
|
|||
|
| 3 2 1 1 | 2 6 2 3 | 33 68 | (+) 11021 | 0.005785 |
|
|||
|
| 1 2 3 1 | 40 1 1 2 | 149 32 | (+) 5233 | 0.015448 |
|
|||
|
| 1 2 3 1 | 40 2 1 2 | 149 33 | (+) 5397 | -0.012228 |
|
|||
|
| 1 2 3 1 | 40 3 1 2 | 149 34 | (+) 5561 | -0.023056 |
|
|||
|
| 1 2 3 1 | 40 5 1 2 | 149 36 | (+) 5889 | 0.019236 |
|
|||
|
| 1 2 3 1 | 40 7 1 2 | 149 38 | (+) 6217 | -0.012914 |
|
|||
|
| 1 2 3 1 | 40 9 1 2 | 149 40 | (+) 6545 | -0.009531 |
|
|||
|
| 1 2 3 1 | 40 10 1 2 | 149 41 | (+) 6709 | 0.008172 |
|
|||
|
| 1 2 3 1 | 40 11 1 2 | 149 42 | (+) 6873 | -0.007620 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 32 94 | (+) 15284 | 0.015448 |
|
|||
|
| 3 1 1 2 | 2 1 2 1 | 33 94 | (+) 15285 | -0.012228 |
|
|||
|
| 3 1 1 2 | 3 1 2 1 | 34 94 | (+) 15286 | -0.023056 |
|
|||
|
| 3 1 1 2 | 5 1 2 1 | 36 94 | (+) 15288 | 0.019236 |
|
|||
|
| 3 1 1 2 | 7 1 2 1 | 38 94 | (+) 15290 | -0.012914 |
|
|||
|
| 3 1 1 2 | 9 1 2 1 | 40 94 | (+) 15292 | -0.009531 |
|
|||
|
| 3 1 1 2 | 10 1 2 1 | 41 94 | (+) 15293 | 0.008173 |
|
|||
|
| 3 1 1 2 | 11 1 2 1 | 42 94 | (+) 15294 | 0.007620 |
|
|||
|
| 4 1 1 1 | 4 34 1 1 | 4 34 | (-) 30530 | -0.005619 |
|
|||
|
| 4 1 1 1 | 7 34 1 1 | 7 34 | (+) 30533 | -0.009159 |
|
|||
|
| 4 1 1 1 | 7 34 1 1 | 7 34 | (-) 30533 | 0.010094 |
|
|||
|
| 4 1 1 1 | 8 34 1 1 | 8 34 | (-) 30534 | 0.009590 |
|
|||
|
| 4 1 1 1 | 10 34 1 1 | 10 34 | (-) 30536 | 0.008659 |
|
|||
|
| 4 1 1 1 | 14 34 1 1 | 14 34 | (+) 30540 | 0.007478 |
|
|||
|
| 4 1 1 1 | 14 34 1 1 | 14 34 | (-) 30540 | -0.011393 |
|
|||
|
| 4 1 1 1 | 16 34 1 1 | 16 34 | (+) 30542 | -0.006543 |
|
|||
|
| 4 1 1 1 | 1 34 2 1 | 17 34 | (-) 30543 | 0.006831 |
|
|||
|
| 4 1 1 1 | 5 34 2 1 | 21 34 | (-) 30547 | 0.008397 |
|
|||
|
| 4 1 1 1 | 4 35 1 1 | 4 35 | (-) 30640 | 0.024095 |
|
|||
|
| 4 1 1 1 | 8 35 1 1 | 8 35 | (-) 30644 | -0.025787 |
|
|||
|
| 4 1 1 1 | 13 35 1 1 | 13 35 | (-) 30649 | -0.006980 |
|
|||
|
| 4 1 1 1 | 14 35 1 1 | 14 35 | (-) 30650 | 0.013974 |
|
|||
|
| 4 1 1 1 | 15 35 1 1 | 15 35 | (-) 30651 | 0.006441 |
|
|||
|
| 4 1 1 1 | 3 35 2 1 | 19 35 | (-) 30655 | -0.006374 |
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.013144 |
|
|||
|
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.006184 |
|
|||
|
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.006881 |
|
|||
|
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.006201 |
|
|||
|
| 3 1 2 1 | 22 1 1 1 | 70 1 | (-) 26966 | 0.006804 |
|
|||
|
| 3 1 2 1 | 11 2 1 1 | 59 2 | (-) 27065 | 0.006917 |
|
|||
|
| 3 1 2 1 | 15 2 1 1 | 63 2 | (-) 27069 | -0.007192 |
|
|||
|
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | -0.020778 |
|
|||
|
| 3 1 2 1 | 11 34 1 1 | 59 34 | (-) 30585 | -0.006760 |
|
|||
|
| 3 1 2 1 | 12 34 1 1 | 60 34 | (-) 30586 | -0.013798 |
|
|||
|
| 3 1 2 1 | 14 34 1 1 | 62 34 | (-) 30588 | 0.024527 |
|
|||
|
| 3 1 2 1 | 16 34 1 1 | 64 34 | (-) 30590 | -0.009986 |
|
|||
|
| 3 1 2 1 | 17 34 1 1 | 65 34 | (-) 30591 | -0.015848 |
|
|||
|
| 3 1 2 1 | 20 34 1 1 | 68 34 | (-) 30594 | -0.016794 |
|
|||
|
| 3 1 2 1 | 21 34 1 1 | 69 34 | (-) 30595 | -0.011061 |
|
|||
|
| 3 1 2 1 | 23 34 1 1 | 71 34 | (-) 30597 | -0.006342 |
|
|||
|
| 3 1 2 1 | 24 34 1 1 | 72 34 | (-) 30598 | -0.010736 |
|
|||
|
| 3 1 2 1 | 26 34 1 1 | 74 34 | (-) 30600 | -0.007516 |
|
|||
|
| 3 1 2 1 | 28 34 1 1 | 76 34 | (-) 30602 | 0.009699 |
|
|||
|
| 3 1 2 1 | 30 34 1 1 | 78 34 | (-) 30604 | 0.007810 |
|
|||
|
| 3 1 2 1 | 10 35 1 1 | 58 35 | (-) 30694 | 0.019074 |
|
|||
|
| 3 1 2 1 | 11 35 1 1 | 59 35 | (-) 30695 | -0.014691 |
|
|||
|
| 3 1 2 1 | 12 35 1 1 | 60 35 | (-) 30696 | -0.027409 |
|
|||
|
| 3 1 2 1 | 14 35 1 1 | 62 35 | (-) 30698 | 0.020943 |
|
|||
|
| 3 1 2 1 | 16 35 1 1 | 64 35 | (-) 30700 | -0.015360 |
|
|||
|
| 3 1 2 1 | 18 35 1 1 | 66 35 | (-) 30702 | -0.011299 |
|
|||
|
| 3 1 2 1 | 19 35 1 1 | 67 35 | (-) 30703 | 0.007766 |
|
|||
|
| 3 1 2 1 | 20 35 1 1 | 68 35 | (-) 30704 | 0.008409 |
|
|||
|
| 3 1 2 1 | 13 12 1 2 | 61 67 | (+) 34217 | 0.020687 |
|
|||
|
| 3 1 2 1 | 14 12 1 2 | 62 67 | (-) 34218 | -0.005649 |
|
|||
|
| 3 1 2 1 | 17 12 1 2 | 65 67 | (+) 34221 | -0.021359 |
|
|||
|
| 3 1 2 1 | 22 12 1 2 | 70 67 | (+) 34226 | -0.006818 |
|
|||
|
| 3 1 2 1 | 23 12 1 2 | 71 67 | (+) 34227 | 0.010765 |
|
|||
|
| 3 1 2 1 | 28 12 1 2 | 76 67 | (+) 34232 | -0.005615 |
|
|||
|
| 2 1 3 1 | 11 2 1 1 | 90 2 | (-) 27096 | 0.006917 |
|
|||
|
| 2 1 3 1 | 15 2 1 1 | 94 2 | (-) 27100 | -0.007192 |
|
|||
|
| 2 1 3 1 | 7 34 1 1 | 86 34 | (-) 30612 | -0.006550 |
|
|||
|
| 2 1 3 1 | 10 35 1 1 | 89 35 | (-) 30725 | 0.019074 |
|
|||
|
| 2 1 3 1 | 11 35 1 1 | 90 35 | (-) 30726 | -0.014691 |
|
|||
|
| 2 1 3 1 | 12 35 1 1 | 91 35 | (-) 30727 | -0.027409 |
|
|||
|
| 2 1 3 1 | 14 35 1 1 | 93 35 | (-) 30729 | 0.020943 |
|
|||
|
| 2 1 3 1 | 16 35 1 1 | 95 35 | (-) 30731 | -0.015360 |
|
|||
|
| 2 1 3 1 | 18 35 1 1 | 97 35 | (-) 30733 | -0.011299 |
|
|||
|
| 2 1 3 1 | 19 35 1 1 | 98 35 | (-) 30734 | 0.007766 |
|
|||
|
| 2 1 3 1 | 20 35 1 1 | 99 35 | (-) 30735 | -0.008409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198081
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005527
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 227
|
|||
|
Number of t2 amplitudes : 59043
|
|||
|
Total number of amplitudes in ccsd : 59270
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -122.2481444870943648
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -122.2520403013307231
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -122.2563665880363857
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -122.2561081244138563
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -122.2560091517783007
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -122.2560162584930339
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -122.2560153262871836
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -122.2560149501043867
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -122.2560149893709678
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -122.2560150012073024
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -122.2560150039788311
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -122.256015003979
|
|||
|
Final 2-norm of the CC vector function: 4.44384907D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -121.9168410880
|
|||
|
|
|||
|
Total RSTAR energy: -122.2481444871
|
|||
|
|
|||
|
Total CCSD energy: -122.2560150040
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 59270
|
|||
|
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 0.2584568895 7.0329697223
|
|||
|
2 0.3302332643 8.9861042337
|
|||
|
3 0.4768452311 12.9756187920
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -121.997558114465178
|
|||
|
@@ 1 2 -121.925781739681582
|
|||
|
@@ 1 3 -121.779169772884345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1292 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8708 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9835
|
|||
|
|
|||
|
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 | 111 | | 0.966983 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.082859 |
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.075010 |
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.075051 |
|
|||
|
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.061140 |
|
|||
|
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043195 |
|
|||
|
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.052174 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196091
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039348
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9861 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8716 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8190
|
|||
|
|
|||
|
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 | 112 | | 0.967580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.080840 |
|
|||
|
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.108526 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.057511 |
|
|||
|
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.072482 |
|
|||
|
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.043641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195828
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9756 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5414 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6291
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 113 | | 0.966004 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.049572 |
|
|||
|
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.105917 |
|
|||
|
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.046225 |
|
|||
|
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.047834 |
|
|||
|
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.067468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195491
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042231
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118313
|
|||
|
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 0.2404657783 6.5434066816
|
|||
|
2 0.2983359670 8.1181346229
|
|||
|
3 0.4428560435 12.0507259481
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -122.015549225718345
|
|||
|
@@ 1 2 -121.957679036933740
|
|||
|
@@ 1 3 -121.813158960525513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2555 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0807 % / 0.6638 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5465
|
|||
|
|
|||
|
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 | 111 | | 0.959921 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036539 |
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029984 |
|
|||
|
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.021409 |
|
|||
|
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021204 |
|
|||
|
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.027328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199254
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3157 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0473 % / 0.6370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0471
|
|||
|
|
|||
|
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 | 112 | | 0.966078 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040426 |
|
|||
|
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.025935 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.021950 |
|
|||
|
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.029875 |
|
|||
|
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.019927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199315
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016545
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0507 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1683 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0678 % / 0.7639 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9197
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 113 | | 0.964581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.046002 |
|
|||
|
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.033599 |
|
|||
|
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.020819 |
|
|||
|
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.022086 |
|
|||
|
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | 0.020391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199167
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018239
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55432
|
|||
|
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 0.2638180345 7.1788538989
|
|||
|
2 0.4470588378 12.1650898000
|
|||
|
3 0.5305673359 14.4374716264
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -121.992196969455208
|
|||
|
@@ 2 2 -121.808956166173061
|
|||
|
@@ 2 3 -121.725447668079482
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7823 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2177 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2621
|
|||
|
|
|||
|
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 | 63 | | 0.964398 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.100344 |
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104460 |
|
|||
|
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.078732 |
|
|||
|
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.060045 |
|
|||
|
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062349 |
|
|||
|
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.057715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194712
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2588 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0724
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 3 | 64 | | 0.969890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.046955 |
|
|||
|
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.063429 |
|
|||
|
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.040046 |
|
|||
|
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.050817 |
|
|||
|
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | 0.041792 |
|
|||
|
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.040046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196223
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8574
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 3 | 65 | | 0.953135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104364 |
|
|||
|
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.051983 |
|
|||
|
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.081151 |
|
|||
|
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.079556 |
|
|||
|
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.057591 |
|
|||
|
| 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.057852 |
|
|||
|
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.083938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193600
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050189
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 110700
|
|||
|
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 0.2267063858 6.1689945657
|
|||
|
2 0.3764586255 10.2439602963
|
|||
|
3 0.5219381357 14.2026591457
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -122.029308618222515
|
|||
|
@@ 2 2 -121.879556378526829
|
|||
|
@@ 2 3 -121.734076868230645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3400 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0517 % / 0.6083 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2688
|
|||
|
|
|||
|
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 | 63 | | 0.910220 |
|
|||
|
| 2 1 | 2 3 | 64 | | -0.354487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028899 |
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.034513 |
|
|||
|
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022505 |
|
|||
|
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022293 |
|
|||
|
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.020613 |
|
|||
|
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199339
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1655 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0659 % / 0.7686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9008
|
|||
|
|
|||
|
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 | 63 | | 0.370238 |
|
|||
|
| 2 1 | 2 3 | 64 | | 0.888886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021387 |
|
|||
|
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.038534 |
|
|||
|
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.030522 |
|
|||
|
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.025749 |
|
|||
|
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | -0.020097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199164
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0685 % / 1.0057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 3 | 65 | | 0.959640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.032881 |
|
|||
|
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.046074 |
|
|||
|
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.025890 |
|
|||
|
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.021172 |
|
|||
|
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.024878 |
|
|||
|
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024009 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198923
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020729
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55432
|
|||
|
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 0.2638180345 7.1788538989
|
|||
|
2 0.4470588378 12.1650898000
|
|||
|
3 0.5305673359 14.4374716264
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -121.992196969455208
|
|||
|
@@ 3 2 -121.808956166173047
|
|||
|
@@ 3 3 -121.725447668078303
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7823 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2177 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2621
|
|||
|
|
|||
|
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 | 63 | | 0.964398 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.100344 |
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104460 |
|
|||
|
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.078732 |
|
|||
|
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.060045 |
|
|||
|
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062349 |
|
|||
|
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.057715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194712
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2588 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0724
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 3 | 64 | | 0.969890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.046955 |
|
|||
|
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.063429 |
|
|||
|
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.040046 |
|
|||
|
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.050817 |
|
|||
|
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | 0.041792 |
|
|||
|
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.040046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196223
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8574
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 3 | 65 | | 0.953135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104364 |
|
|||
|
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.051983 |
|
|||
|
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.081151 |
|
|||
|
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.079556 |
|
|||
|
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.057591 |
|
|||
|
| 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.057852 |
|
|||
|
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.083938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193600
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050189
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 110700
|
|||
|
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 0.2267063858 6.1689945657
|
|||
|
2 0.3764586255 10.2439602963
|
|||
|
3 0.5219381357 14.2026591457
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -122.029308618222530
|
|||
|
@@ 3 2 -121.879556378526814
|
|||
|
@@ 3 3 -121.734076868229508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3400 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0517 % / 0.6083 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2688
|
|||
|
|
|||
|
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 | 63 | | 0.910220 |
|
|||
|
| 3 1 | 2 3 | 64 | | -0.354487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028899 |
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.034513 |
|
|||
|
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022505 |
|
|||
|
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022293 |
|
|||
|
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.020613 |
|
|||
|
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199339
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1655 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0659 % / 0.7686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9008
|
|||
|
|
|||
|
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 | 63 | | 0.370238 |
|
|||
|
| 3 1 | 2 3 | 64 | | 0.888886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021387 |
|
|||
|
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.038534 |
|
|||
|
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.030522 |
|
|||
|
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.025749 |
|
|||
|
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | -0.020097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199164
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0685 % / 1.0057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 3 | 65 | | 0.959640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.032881 |
|
|||
|
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.046074 |
|
|||
|
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.025890 |
|
|||
|
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.021172 |
|
|||
|
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.024878 |
|
|||
|
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024009 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198923
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020729
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51976
|
|||
|
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 0.4608709373 12.5409361467
|
|||
|
2 0.6755457942 18.3825361588
|
|||
|
3 0.8257137431 22.4688139114
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -121.795144066657073
|
|||
|
@@ 4 2 -121.580469209729017
|
|||
|
@@ 4 3 -121.430301260863558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5230 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4770 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2858
|
|||
|
|
|||
|
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 | 33 | | 0.953234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.115145 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.097506 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.097506 |
|
|||
|
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.081823 |
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.083366 |
|
|||
|
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.076340 |
|
|||
|
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.075326 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191335
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3825 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.5199 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.4801 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2176
|
|||
|
|
|||
|
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 | 80 | | -0.063153 |
|
|||
|
| 3 2 | 1 1 | 49 | | -0.063153 |
|
|||
|
| 4 1 | 1 3 | 33 | | -0.177561 |
|
|||
|
| 4 1 | 3 3 | 35 | | 0.064820 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.684013 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.408142 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.408142 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9191
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042520
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4688 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.7132 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.2868 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2224
|
|||
|
|
|||
|
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 | 81 | | -0.064680 |
|
|||
|
| 3 2 | 2 1 | 50 | | -0.064680 |
|
|||
|
| 4 1 | 1 3 | 33 | | 0.103832 |
|
|||
|
| 4 1 | 2 3 | 34 | | -0.045019 |
|
|||
|
| 4 1 | 3 3 | 35 | | -0.143899 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.494861 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.289260 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.289258 |
|
|||
|
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.606168 |
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.205256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9293
|
|||
|
|
|||
|
Printed all single excitations greater than 0.043420
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195230
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 103842
|
|||
|
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 0.4531161764 12.3299183674
|
|||
|
2 0.6508921133 17.7116753749
|
|||
|
3 0.7752098426 21.0945328696
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -121.802898827591619
|
|||
|
@@ 4 2 -121.605122890654187
|
|||
|
@@ 4 3 -121.480805161405513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3299 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0973 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0604 % / 0.8424 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4773
|
|||
|
|
|||
|
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 | 33 | | 0.989423 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.036991 |
|
|||
|
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.038756 |
|
|||
|
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.030049 |
|
|||
|
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.024721 |
|
|||
|
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021386 |
|
|||
|
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.025925 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199095
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019002
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7117 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.2524 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1882 % / 96.5594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1834
|
|||
|
|
|||
|
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 | 80 | | -0.115644 |
|
|||
|
| 2 3 | 2 1 | 81 | | 0.045022 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.115644 |
|
|||
|
| 3 2 | 2 1 | 50 | | -0.045022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.672110 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.426932 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.426932 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9204
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.036069
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.8046 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1869 % / 91.0085 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3107
|
|||
|
|
|||
|
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 | 80 | | 0.178558 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.178558 |
|
|||
|
| 4 1 | 1 3 | 33 | | 0.104458 |
|
|||
|
| 4 1 | 2 3 | 34 | | 0.072844 |
|
|||
|
| 4 1 | 3 3 | 35 | | 0.071362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.609927 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.609927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9105
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.059345
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190993
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 227
|
|||
|
Number of t2 amplitudes : 59043
|
|||
|
Total number of amplitudes in ccsd : 59270
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -122.2560150039788311
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -122.2639873093812781
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -122.2640779578235879
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -122.2642480335249218
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -122.2642694044830591
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -122.2642634057875455
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -122.2642636027884038
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -122.2642638128426569
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -122.2642637388631073
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -122.2642637465104372
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -122.264263746510
|
|||
|
Final 2-norm of the CC vector function: 3.77729437D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -121.9168410880
|
|||
|
|
|||
|
Total RSTAR energy: -122.2560150040
|
|||
|
|
|||
|
Total CC3 energy: -122.2642637465
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 59270
|
|||
|
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= 0.476845
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2576275159 7.0104013175
|
|||
|
2 0.3292445283 8.9591993599
|
|||
|
3 0.4757670866 12.9462809867
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -122.006636230636730
|
|||
|
@@ 1 2 -121.935019218161429
|
|||
|
@@ 1 3 -121.788496659953807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0104 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4730 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5270 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5924
|
|||
|
|
|||
|
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 | 111 | | 0.963455 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092635 |
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.079552 |
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.080181 |
|
|||
|
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.067855 |
|
|||
|
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043601 |
|
|||
|
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.053670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195421
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042553
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4582 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5418 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5845
|
|||
|
|
|||
|
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 | 112 | | 0.965839 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.086049 |
|
|||
|
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.113611 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059715 |
|
|||
|
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.075064 |
|
|||
|
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.043866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195405
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042623
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8262 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1738 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2811
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 113 | | 0.962235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.050756 |
|
|||
|
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.112082 |
|
|||
|
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.048229 |
|
|||
|
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.049001 |
|
|||
|
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.069273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194758
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045492
|
|||
|
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= 0.475767
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.257628 7.010403
|
|||
|
2 0.329245 8.959201
|
|||
|
3 0.475767 12.946288
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -121.788496417519994
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0104 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4730 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5270 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5924
|
|||
|
|
|||
|
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 | 111 | | 0.963455 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092635 |
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.079552 |
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.080181 |
|
|||
|
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.067855 |
|
|||
|
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043601 |
|
|||
|
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.053670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195421
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042553
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4582 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5418 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5845
|
|||
|
|
|||
|
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 | 112 | | 0.965839 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.086049 |
|
|||
|
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.113611 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059715 |
|
|||
|
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.075064 |
|
|||
|
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.043866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195405
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042623
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8262 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1738 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2811
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 113 | | 0.962235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.050756 |
|
|||
|
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.112082 |
|
|||
|
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.048229 |
|
|||
|
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.049001 |
|
|||
|
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.069273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194758
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045492
|
|||
|
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= 0.329245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.257688 7.012044
|
|||
|
2 0.329285 8.960294
|
|||
|
|
|||
|
Converged root to diff. -0.000040 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -121.934979007123488
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6104
|
|||
|
|
|||
|
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 | 111 | | 0.963643 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092067 |
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.079293 |
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.079917 |
|
|||
|
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.067536 |
|
|||
|
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043589 |
|
|||
|
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.053618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195455
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9603 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4770 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5945
|
|||
|
|
|||
|
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 | 112 | | 0.965928 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.085776 |
|
|||
|
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.113347 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059630 |
|
|||
|
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.074986 |
|
|||
|
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.043858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195425
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042535
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.257688
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.257716 7.012822
|
|||
|
|
|||
|
Converged root to diff. -0.000029 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -122.006547270318364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0128 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5229 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4771 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6191
|
|||
|
|
|||
|
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 | 111 | | 0.963730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.091803 |
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.079170 |
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.079783 |
|
|||
|
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.067376 |
|
|||
|
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043582 |
|
|||
|
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.053582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195472
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042319
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118313
|
|||
|
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= 0.442856
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2403548895 6.5403892453
|
|||
|
2 0.2988025016 8.1308296744
|
|||
|
3 0.4426772839 12.0458616519
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -122.023908856997593
|
|||
|
@@ 1 2 -121.965461244894016
|
|||
|
@@ 1 3 -121.821586462657677
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5404 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1369 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0976 % / 0.7655 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7171
|
|||
|
|
|||
|
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 | 111 | | 0.959804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039704 |
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032398 |
|
|||
|
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022388 |
|
|||
|
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.022004 |
|
|||
|
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9621
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199135
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1308 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2259 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0576 % / 0.7166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3215
|
|||
|
|
|||
|
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 | 112 | | 0.967175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043790 |
|
|||
|
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027124 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023670 |
|
|||
|
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030574 |
|
|||
|
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020344 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199224
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0292 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0812 % / 0.8896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1001
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 113 | | 0.964507 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.050841 |
|
|||
|
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.035331 |
|
|||
|
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.022594 |
|
|||
|
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.022584 |
|
|||
|
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | 0.020711 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199027
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019705
|
|||
|
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= 0.442677
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.240355 6.540388
|
|||
|
2 0.298802 8.130828
|
|||
|
3 0.442677 12.045860
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -121.821586510845208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5404 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1369 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0976 % / 0.7655 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7171
|
|||
|
|
|||
|
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 | 111 | | 0.959804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039704 |
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032398 |
|
|||
|
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022388 |
|
|||
|
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.022004 |
|
|||
|
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9621
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199135
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1308 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2259 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0576 % / 0.7166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3215
|
|||
|
|
|||
|
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 | 112 | | 0.967175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043790 |
|
|||
|
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027124 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023670 |
|
|||
|
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030574 |
|
|||
|
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020344 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199224
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0292 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0812 % / 0.8896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1001
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 113 | | 0.964507 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.050841 |
|
|||
|
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.035331 |
|
|||
|
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.022594 |
|
|||
|
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.022584 |
|
|||
|
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | 0.020711 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199027
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019705
|
|||
|
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= 0.298802
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.240383 6.541166
|
|||
|
2 0.298798 8.130694
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -121.965466232798320
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1416 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0969 % / 0.7615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7470
|
|||
|
|
|||
|
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 | 111 | | 0.959835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039557 |
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032286 |
|
|||
|
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022345 |
|
|||
|
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021976 |
|
|||
|
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028252 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9621
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018530
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1307 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2293 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0571 % / 0.7136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3470
|
|||
|
|
|||
|
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 | 112 | | 0.967148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043648 |
|
|||
|
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027082 |
|
|||
|
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023617 |
|
|||
|
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030545 |
|
|||
|
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020337 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199228
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017558
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.240383
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.240400 6.541619
|
|||
|
|
|||
|
Converged root to diff. -0.000017 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -122.023863672985811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5416 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1441 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0966 % / 0.7592 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7629
|
|||
|
|
|||
|
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 | 111 | | 0.959853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039473 |
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032228 |
|
|||
|
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022326 |
|
|||
|
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021959 |
|
|||
|
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028229 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9621
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199142
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018503
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55432
|
|||
|
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= 0.530567
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2630337047 7.1575111990
|
|||
|
2 0.4461460431 12.1402513919
|
|||
|
3 0.5292078490 14.4004781073
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -122.001230041800312
|
|||
|
@@ 2 2 -121.818117703433842
|
|||
|
@@ 2 3 -121.735055897466140
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0784 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9859
|
|||
|
|
|||
|
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 | 63 | | 0.960558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110826 |
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110242 |
|
|||
|
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083078 |
|
|||
|
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064313 |
|
|||
|
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063626 |
|
|||
|
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193988
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 3 | 64 | | 0.967285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058714 |
|
|||
|
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.067111 |
|
|||
|
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.042240 |
|
|||
|
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.052126 |
|
|||
|
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | 0.042404 |
|
|||
|
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195707
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4005 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3590 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4767
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 3 | 65 | | 0.945715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.122323 |
|
|||
|
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.058083 |
|
|||
|
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.091428 |
|
|||
|
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.085498 |
|
|||
|
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.061480 |
|
|||
|
| 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.059190 |
|
|||
|
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.094651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192207
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055285
|
|||
|
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= 0.529208
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.263034 7.157519
|
|||
|
2 0.446147 12.140267
|
|||
|
3 0.529209 14.400501
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -121.735055060228945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0784 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9859
|
|||
|
|
|||
|
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 | 63 | | 0.960558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110826 |
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110242 |
|
|||
|
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083078 |
|
|||
|
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064313 |
|
|||
|
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063626 |
|
|||
|
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193988
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 3 | 64 | | 0.967285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058714 |
|
|||
|
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.067112 |
|
|||
|
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.042240 |
|
|||
|
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.052126 |
|
|||
|
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | 0.042404 |
|
|||
|
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195707
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4005 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3590 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4767
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 3 | 65 | | 0.945715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.122323 |
|
|||
|
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.058083 |
|
|||
|
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.091428 |
|
|||
|
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.085498 |
|
|||
|
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.061480 |
|
|||
|
| 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.059190 |
|
|||
|
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.094651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192207
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055285
|
|||
|
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= 0.446147
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.263061 7.158266
|
|||
|
2 0.446187 12.141374
|
|||
|
|
|||
|
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -121.818076433078261
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0990 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9010 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9933
|
|||
|
|
|||
|
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 | 63 | | 0.960670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110487 |
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110059 |
|
|||
|
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082946 |
|
|||
|
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064198 |
|
|||
|
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063602 |
|
|||
|
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058884 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194009
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7672 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2328 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7566
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 3 | 64 | | 0.967359 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058343 |
|
|||
|
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.067017 |
|
|||
|
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.042201 |
|
|||
|
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.052105 |
|
|||
|
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | 0.042386 |
|
|||
|
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041148
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.263061
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.263121 7.159875
|
|||
|
|
|||
|
Converged root to diff. -0.000059 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -122.001143167376028
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1396 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8604 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0080
|
|||
|
|
|||
|
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 | 63 | | 0.960897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109824 |
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.109706 |
|
|||
|
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082687 |
|
|||
|
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.063969 |
|
|||
|
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063556 |
|
|||
|
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194051
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048416
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 110700
|
|||
|
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= 0.521938
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2270329620 6.1778811574
|
|||
|
2 0.3764673696 10.2441982372
|
|||
|
3 0.5214591589 14.1896255225
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -122.037230784505425
|
|||
|
@@ 2 2 -121.887796376892439
|
|||
|
@@ 2 3 -121.742804587615780
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2505 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0616 % / 0.6879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5075
|
|||
|
|
|||
|
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 | 63 | | 0.910286 |
|
|||
|
| 2 1 | 2 3 | 64 | | -0.352730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031849 |
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036483 |
|
|||
|
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023858 |
|
|||
|
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023790 |
|
|||
|
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021064 |
|
|||
|
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021968 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199249
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2442 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0333 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0785 % / 0.8882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1216
|
|||
|
|
|||
|
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 | 63 | | 0.368414 |
|
|||
|
| 2 1 | 2 3 | 64 | | 0.888767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023301 |
|
|||
|
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.042941 |
|
|||
|
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.032064 |
|
|||
|
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027409 |
|
|||
|
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | -0.021805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199031
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1896 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7426 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0817 % / 1.1757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8616
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 3 | 65 | | 0.958732 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035322 |
|
|||
|
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049696 |
|
|||
|
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027248 |
|
|||
|
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025650 |
|
|||
|
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024660 |
|
|||
|
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.024392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198739
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022427
|
|||
|
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= 0.521459
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.227033 6.177878
|
|||
|
2 0.376467 10.244195
|
|||
|
3 0.521459 14.189623
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -121.742804666554846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2505 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0616 % / 0.6879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5075
|
|||
|
|
|||
|
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 | 63 | | 0.910286 |
|
|||
|
| 2 1 | 2 3 | 64 | | -0.352730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031849 |
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036483 |
|
|||
|
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023858 |
|
|||
|
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023790 |
|
|||
|
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021064 |
|
|||
|
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021968 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199249
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2442 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0333 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0785 % / 0.8882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1216
|
|||
|
|
|||
|
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 | 63 | | 0.368413 |
|
|||
|
| 2 1 | 2 3 | 64 | | 0.888768 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023301 |
|
|||
|
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.042941 |
|
|||
|
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.032064 |
|
|||
|
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027409 |
|
|||
|
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | -0.021805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199031
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1896 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7426 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0817 % / 1.1757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8616
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 3 | 65 | | 0.958732 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035322 |
|
|||
|
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049696 |
|
|||
|
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027248 |
|
|||
|
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025650 |
|
|||
|
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024660 |
|
|||
|
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.024391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198739
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022427
|
|||
|
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= 0.376467
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.227049 6.178310
|
|||
|
2 0.376503 10.245162
|
|||
|
|
|||
|
Converged root to diff. -0.000036 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -121.887760955122687
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2541 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0611 % / 0.6848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5356
|
|||
|
|
|||
|
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 | 63 | | 0.910330 |
|
|||
|
| 2 1 | 2 3 | 64 | | -0.352711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031718 |
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036394 |
|
|||
|
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023806 |
|
|||
|
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023741 |
|
|||
|
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021054 |
|
|||
|
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199253
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017273
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0392 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0780 % / 0.8828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1529
|
|||
|
|
|||
|
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 | 63 | | 0.368347 |
|
|||
|
| 2 1 | 2 3 | 64 | | 0.888848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023176 |
|
|||
|
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.042768 |
|
|||
|
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.032002 |
|
|||
|
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027341 |
|
|||
|
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | -0.021744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019604
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.227049
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.227068 6.178833
|
|||
|
|
|||
|
Converged root to diff. -0.000019 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -122.037195806552987
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2579 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0607 % / 0.6813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5655
|
|||
|
|
|||
|
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 | 63 | | 0.910392 |
|
|||
|
| 2 1 | 2 3 | 64 | | -0.352661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031574 |
|
|||
|
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036300 |
|
|||
|
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023745 |
|
|||
|
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023681 |
|
|||
|
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021040 |
|
|||
|
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021946 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199257
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017228
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55432
|
|||
|
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= 0.530567
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2630337047 7.1575111990
|
|||
|
2 0.4461460431 12.1402513919
|
|||
|
3 0.5292078490 14.4004781072
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -122.001230041800312
|
|||
|
@@ 3 2 -121.818117703433842
|
|||
|
@@ 3 3 -121.735055897467248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0784 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9859
|
|||
|
|
|||
|
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 | 63 | | 0.960558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110826 |
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110242 |
|
|||
|
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083078 |
|
|||
|
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064313 |
|
|||
|
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063626 |
|
|||
|
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193988
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 3 | 64 | | 0.967285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058714 |
|
|||
|
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.067111 |
|
|||
|
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.042240 |
|
|||
|
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.052126 |
|
|||
|
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | 0.042404 |
|
|||
|
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195707
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4005 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3590 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4767
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 3 | 65 | | 0.945715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.122323 |
|
|||
|
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.058083 |
|
|||
|
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.091428 |
|
|||
|
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.085498 |
|
|||
|
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.061480 |
|
|||
|
| 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.059190 |
|
|||
|
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.094651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192207
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055285
|
|||
|
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= 0.529208
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.263034 7.157519
|
|||
|
2 0.446147 12.140267
|
|||
|
3 0.529209 14.400501
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -121.735055060230010
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0784 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9859
|
|||
|
|
|||
|
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 | 63 | | 0.960558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110826 |
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110242 |
|
|||
|
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083078 |
|
|||
|
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064313 |
|
|||
|
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063626 |
|
|||
|
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193988
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 3 | 64 | | 0.967285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058714 |
|
|||
|
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.067112 |
|
|||
|
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.042240 |
|
|||
|
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.052126 |
|
|||
|
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | 0.042404 |
|
|||
|
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195707
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4005 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3590 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4767
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 3 | 65 | | 0.945715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.122323 |
|
|||
|
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.058083 |
|
|||
|
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.091428 |
|
|||
|
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.085498 |
|
|||
|
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.061480 |
|
|||
|
| 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.059190 |
|
|||
|
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.094651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192207
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055285
|
|||
|
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= 0.446147
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.263061 7.158266
|
|||
|
2 0.446187 12.141374
|
|||
|
|
|||
|
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -121.818076433078247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0990 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9010 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9933
|
|||
|
|
|||
|
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 | 63 | | 0.960670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110487 |
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110059 |
|
|||
|
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082946 |
|
|||
|
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064198 |
|
|||
|
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063602 |
|
|||
|
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058884 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194009
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7672 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2328 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7566
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 3 | 64 | | 0.967359 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058343 |
|
|||
|
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.067017 |
|
|||
|
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.042201 |
|
|||
|
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.052105 |
|
|||
|
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | 0.042386 |
|
|||
|
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041148
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.263061
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.263121 7.159875
|
|||
|
|
|||
|
Converged root to diff. -0.000059 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -122.001143167376014
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1396 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8604 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0080
|
|||
|
|
|||
|
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 | 63 | | 0.960897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109824 |
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.109706 |
|
|||
|
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082687 |
|
|||
|
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.063969 |
|
|||
|
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063556 |
|
|||
|
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194051
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048416
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 110700
|
|||
|
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= 0.521938
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2270329620 6.1778811574
|
|||
|
2 0.3764673696 10.2441982372
|
|||
|
3 0.5214591589 14.1896255225
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -122.037230784505411
|
|||
|
@@ 3 2 -121.887796376892439
|
|||
|
@@ 3 3 -121.742804587616845
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2505 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0616 % / 0.6879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5075
|
|||
|
|
|||
|
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 | 63 | | 0.910286 |
|
|||
|
| 3 1 | 2 3 | 64 | | -0.352730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031849 |
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036483 |
|
|||
|
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023858 |
|
|||
|
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023790 |
|
|||
|
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021064 |
|
|||
|
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021968 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199249
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2442 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0333 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0785 % / 0.8882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1216
|
|||
|
|
|||
|
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 | 63 | | 0.368414 |
|
|||
|
| 3 1 | 2 3 | 64 | | 0.888767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023301 |
|
|||
|
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.042941 |
|
|||
|
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.032064 |
|
|||
|
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027409 |
|
|||
|
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | -0.021805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199031
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1896 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7426 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0817 % / 1.1757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8616
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 3 | 65 | | 0.958732 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035322 |
|
|||
|
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049696 |
|
|||
|
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027248 |
|
|||
|
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025650 |
|
|||
|
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024660 |
|
|||
|
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.024392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198739
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022427
|
|||
|
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= 0.521459
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.227033 6.177878
|
|||
|
2 0.376467 10.244195
|
|||
|
3 0.521459 14.189623
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -121.742804666555926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2505 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0616 % / 0.6879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5075
|
|||
|
|
|||
|
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 | 63 | | 0.910286 |
|
|||
|
| 3 1 | 2 3 | 64 | | -0.352730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031849 |
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036483 |
|
|||
|
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023858 |
|
|||
|
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023790 |
|
|||
|
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021064 |
|
|||
|
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021968 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199249
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2442 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0333 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0785 % / 0.8882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1216
|
|||
|
|
|||
|
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 | 63 | | 0.368413 |
|
|||
|
| 3 1 | 2 3 | 64 | | 0.888768 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023301 |
|
|||
|
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.042941 |
|
|||
|
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.032064 |
|
|||
|
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027409 |
|
|||
|
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | -0.021805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199031
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1896 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7426 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0817 % / 1.1757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8616
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 3 | 65 | | 0.958732 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035322 |
|
|||
|
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049696 |
|
|||
|
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027248 |
|
|||
|
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025650 |
|
|||
|
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024660 |
|
|||
|
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.024391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198739
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022427
|
|||
|
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= 0.376467
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.227049 6.178310
|
|||
|
2 0.376503 10.245162
|
|||
|
|
|||
|
Converged root to diff. -0.000036 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -121.887760955122673
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2541 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0611 % / 0.6848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5356
|
|||
|
|
|||
|
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 | 63 | | 0.910330 |
|
|||
|
| 3 1 | 2 3 | 64 | | -0.352711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031718 |
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036394 |
|
|||
|
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023806 |
|
|||
|
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023741 |
|
|||
|
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021054 |
|
|||
|
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199253
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017273
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0392 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0780 % / 0.8828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1529
|
|||
|
|
|||
|
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 | 63 | | 0.368347 |
|
|||
|
| 3 1 | 2 3 | 64 | | 0.888848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023176 |
|
|||
|
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.042768 |
|
|||
|
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.032002 |
|
|||
|
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027341 |
|
|||
|
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | -0.021744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019604
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.227049
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.227068 6.178833
|
|||
|
|
|||
|
Converged root to diff. -0.000019 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -122.037195806552972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2579 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0607 % / 0.6813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5655
|
|||
|
|
|||
|
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 | 63 | | 0.910392 |
|
|||
|
| 3 1 | 2 3 | 64 | | -0.352661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031574 |
|
|||
|
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036300 |
|
|||
|
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023745 |
|
|||
|
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023681 |
|
|||
|
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021040 |
|
|||
|
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021946 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199257
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017228
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51976
|
|||
|
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= 0.825714
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4582929120 12.4707845094
|
|||
|
2 0.6335624120 17.2401102149
|
|||
|
3 0.7803820220 21.2352750300
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -121.805970834499917
|
|||
|
@@ 4 2 -121.630701334476129
|
|||
|
@@ 4 3 -121.483881724553626
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4708 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8993 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1007 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8299
|
|||
|
|
|||
|
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 | 33 | | 0.939272 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.147811 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.117212 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.117212 |
|
|||
|
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.090581 |
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.088678 |
|
|||
|
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.077645 |
|
|||
|
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.076351 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.5400 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.4600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2422
|
|||
|
|
|||
|
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 | 80 | | -0.052000 |
|
|||
|
| 3 2 | 1 1 | 49 | | -0.052000 |
|
|||
|
| 4 1 | 1 3 | 33 | | -0.214768 |
|
|||
|
| 4 1 | 3 3 | 35 | | 0.052621 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.700578 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.382167 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.382166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9150
|
|||
|
|
|||
|
Printed all single excitations greater than 0.047074
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2353 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.8457 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.1543 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2000
|
|||
|
|
|||
|
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 | 81 | | -0.051360 |
|
|||
|
| 3 2 | 2 1 | 50 | | -0.051360 |
|
|||
|
| 4 1 | 1 3 | 33 | | 0.112742 |
|
|||
|
| 4 1 | 3 3 | 35 | | -0.125601 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.479214 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.329809 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.329798 |
|
|||
|
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.573009 |
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.206546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9230
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039221
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196117
|
|||
|
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= 0.780382
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.458337 12.471989
|
|||
|
2 0.634179 17.256895
|
|||
|
3 0.781059 21.253690
|
|||
|
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= 0.781059
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.458337 12.471974
|
|||
|
2 0.634170 17.256650
|
|||
|
3 0.781049 21.253421
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -121.483214890374214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9431 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8362
|
|||
|
|
|||
|
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 | 33 | | 0.939507 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.147191 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.116918 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.116918 |
|
|||
|
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.090481 |
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.088613 |
|
|||
|
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.077651 |
|
|||
|
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.076335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188619
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.5236 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.4764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2418
|
|||
|
|
|||
|
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 | 80 | | -0.052137 |
|
|||
|
| 3 2 | 1 1 | 49 | | -0.052137 |
|
|||
|
| 4 1 | 1 3 | 33 | | -0.214252 |
|
|||
|
| 4 1 | 3 3 | 35 | | 0.052838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.699843 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.382852 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.382852 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9149
|
|||
|
|
|||
|
Printed all single excitations greater than 0.047005
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194398
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.8534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.1466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2002
|
|||
|
|
|||
|
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 | 81 | | -0.051529 |
|
|||
|
| 3 2 | 2 1 | 50 | | -0.051529 |
|
|||
|
| 4 1 | 1 3 | 33 | | 0.112565 |
|
|||
|
| 4 1 | 3 3 | 35 | | -0.125855 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.479704 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.328570 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.328548 |
|
|||
|
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.573989 |
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.206544 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9230
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039260
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196109
|
|||
|
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= 0.634170
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.458467 12.475510
|
|||
|
2 0.636025 17.307123
|
|||
|
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= 0.636025
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.458465 12.475472
|
|||
|
2 0.636003 17.306522
|
|||
|
|
|||
|
Converged root to diff. 0.000022 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -121.628260745499503
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0787 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9213 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8559
|
|||
|
|
|||
|
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 | 33 | | 0.940231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.145345 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.116028 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.116028 |
|
|||
|
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.090224 |
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.088304 |
|
|||
|
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.077578 |
|
|||
|
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.076294 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188763
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3065 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.4769 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.5231 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2407
|
|||
|
|
|||
|
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 | 80 | | -0.052629 |
|
|||
|
| 3 2 | 1 1 | 49 | | -0.052629 |
|
|||
|
| 4 1 | 1 3 | 33 | | -0.212705 |
|
|||
|
| 4 1 | 3 3 | 35 | | 0.053539 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.697713 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.384878 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.384878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9147
|
|||
|
|
|||
|
Printed all single excitations greater than 0.046806
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194446
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.458465
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.458610 12.479410
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.458610
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.458610 12.479407
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -121.805653951495316
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4794 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2216 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7784 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8771
|
|||
|
|
|||
|
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 | 33 | | 0.940994 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.143407 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.115070 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.115070 |
|
|||
|
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.089951 |
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.087988 |
|
|||
|
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.077511 |
|
|||
|
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.076249 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188914
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065661
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 103842
|
|||
|
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= 0.775210
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4531112574 12.3297845137
|
|||
|
2 0.6078902987 16.5415364754
|
|||
|
3 0.7341632829 19.9775991648
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -121.811152489158459
|
|||
|
@@ 4 2 -121.656373447812896
|
|||
|
@@ 4 3 -121.530100463574897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3298 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9507 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0727 % / 0.9766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7111
|
|||
|
|
|||
|
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 | 33 | | 0.988679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.041111 |
|
|||
|
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041134 |
|
|||
|
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031930 |
|
|||
|
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.026524 |
|
|||
|
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021831 |
|
|||
|
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026616 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198948
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020487
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5415 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2690 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2069 % / 97.5241 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1524
|
|||
|
|
|||
|
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 | 80 | | -0.096704 |
|
|||
|
| 2 3 | 2 1 | 81 | | 0.036247 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.096704 |
|
|||
|
| 3 2 | 2 1 | 50 | | -0.036247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.693671 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.409669 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.409669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9155
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030126
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197718
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.3192 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2095 % / 93.4713 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2597
|
|||
|
|
|||
|
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 | 80 | | 0.140397 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.140397 |
|
|||
|
| 4 1 | 1 3 | 33 | | 0.116975 |
|
|||
|
| 4 1 | 2 3 | 34 | | 0.061178 |
|
|||
|
| 4 1 | 3 3 | 35 | | 0.064785 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.616501 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.616501 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9062
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.050276
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193578
|
|||
|
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= 0.734163
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.453114 12.329862
|
|||
|
2 0.608440 16.556498
|
|||
|
3 0.734659 19.991088
|
|||
|
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= 0.734659
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.453114 12.329867
|
|||
|
2 0.608434 16.556325
|
|||
|
3 0.734653 19.990937
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -121.529610324738201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3299 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9523 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0725 % / 0.9752 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7185
|
|||
|
|
|||
|
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 | 33 | | 0.988687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.041072 |
|
|||
|
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041112 |
|
|||
|
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031913 |
|
|||
|
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.026513 |
|
|||
|
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021834 |
|
|||
|
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026616 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198950
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020471
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5563 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2794 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2068 % / 97.5138 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1527
|
|||
|
|
|||
|
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 | 80 | | -0.096915 |
|
|||
|
| 2 3 | 2 1 | 81 | | 0.036368 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.096915 |
|
|||
|
| 3 2 | 2 1 | 50 | | -0.036368 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.692936 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.410134 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.410134 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9154
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030195
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197707
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9909 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.3386 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2090 % / 93.4524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2601
|
|||
|
|
|||
|
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 | 80 | | 0.140750 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.140750 |
|
|||
|
| 4 1 | 1 3 | 33 | | 0.116833 |
|
|||
|
| 4 1 | 2 3 | 34 | | 0.061268 |
|
|||
|
| 4 1 | 3 3 | 35 | | 0.064868 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.616382 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.616382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9061
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.050353
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193558
|
|||
|
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= 0.608434
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.453128 12.330248
|
|||
|
2 0.610023 16.599560
|
|||
|
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= 0.610023
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.453129 12.330262
|
|||
|
2 0.610004 16.599056
|
|||
|
|
|||
|
Converged root to diff. 0.000019 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -121.654259634507397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3303 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9582 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0721 % / 0.9697 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7462
|
|||
|
|
|||
|
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 | 33 | | 0.988720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.040876 |
|
|||
|
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041003 |
|
|||
|
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031829 |
|
|||
|
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.026443 |
|
|||
|
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021826 |
|
|||
|
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026595 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198955
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020414
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5991 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.3108 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2066 % / 97.4826 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1538
|
|||
|
|
|||
|
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 | 80 | | -0.097542 |
|
|||
|
| 2 3 | 2 1 | 81 | | 0.036755 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.097542 |
|
|||
|
| 3 2 | 2 1 | 50 | | -0.036755 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.690884 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.411378 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.411378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9152
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197676
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.453129
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.453149 12.330816
|
|||
|
|
|||
|
Converged root to diff. -0.000020 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -121.811114593134420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3308 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9649 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0715 % / 0.9636 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7780
|
|||
|
|
|||
|
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 | 33 | | 0.988756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.040661 |
|
|||
|
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.040883 |
|
|||
|
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031736 |
|
|||
|
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.026363 |
|
|||
|
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021812 |
|
|||
|
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026569 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198962
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020348
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -121.9168410880
|
|||
|
Total MP2 energy: -122.2467048315
|
|||
|
Total CC2 energy: -122.2481444871
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.2594053 | 7.05878 | 56932.878 | 97.52 |
|
|||
|
| ^1A1 | 2 | 0.3333033 | 9.06964 | 73151.623 | 97.72 |
|
|||
|
| ^1A1 | 3 | 0.4796895 | 13.05302 | 105279.679 | 97.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2399657 | 6.52980 | 52666.388 | 99.50 |
|
|||
|
| ^3A1 | 2 | 0.2981749 | 8.11375 | 65441.822 | 99.59 |
|
|||
|
| ^3A1 | 3 | 0.4434049 | 12.06566 | 97316.116 | 99.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2663099 | 7.24666 | 58448.268 | 96.71 |
|
|||
|
| ^1B1 | 2 | 0.4486180 | 12.20752 | 98460.263 | 97.70 |
|
|||
|
| ^1B1 | 3 | 0.5346718 | 14.54916 | 117346.893 | 96.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2266792 | 6.16826 | 49750.343 | 99.62 |
|
|||
|
| ^3B1 | 2 | 0.3772204 | 10.26469 | 82790.300 | 99.52 |
|
|||
|
| ^3B1 | 3 | 0.5245622 | 14.27406 | 115128.095 | 99.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2663099 | 7.24666 | 58448.268 | 96.71 |
|
|||
|
| ^1B2 | 2 | 0.4486180 | 12.20752 | 98460.263 | 97.70 |
|
|||
|
| ^1B2 | 3 | 0.5346718 | 14.54916 | 117346.893 | 96.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2266792 | 6.16826 | 49750.343 | 99.62 |
|
|||
|
| ^3B2 | 2 | 0.3772204 | 10.26469 | 82790.300 | 99.52 |
|
|||
|
| ^3B2 | 3 | 0.5245622 | 14.27406 | 115128.095 | 99.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4688584 | 12.75829 | 102902.516 | 96.39 |
|
|||
|
| ^1A2 | 2 | 0.9165941 | 24.94180 | 201169.159 | 10.86 |
|
|||
|
| ^1A2 | 3 | 0.9259620 | 25.19671 | 203225.171 | 94.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4555019 | 12.39484 | 99971.108 | 99.56 |
|
|||
|
| ^3A2 | 2 | 0.9152078 | 24.90407 | 200864.896 | 27.14 |
|
|||
|
| ^3A2 | 3 | 0.9260619 | 25.19943 | 203247.089 | 98.09 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -121.9887392034
|
|||
|
2 ^1A1 -121.9148411641
|
|||
|
3 ^1A1 -121.7684549703
|
|||
|
1 ^3A1 -122.0081787631
|
|||
|
2 ^3A1 -121.9499696031
|
|||
|
3 ^3A1 -121.8047396311
|
|||
|
1 ^1B1 -121.9818345815
|
|||
|
2 ^1B1 -121.7995265157
|
|||
|
3 ^1B1 -121.7134726945
|
|||
|
1 ^3B1 -122.0214652438
|
|||
|
2 ^3B1 -121.8709241227
|
|||
|
3 ^3B1 -121.7235822841
|
|||
|
1 ^1B2 -121.9818345815
|
|||
|
2 ^1B2 -121.7995265157
|
|||
|
3 ^1B2 -121.7134726945
|
|||
|
1 ^3B2 -122.0214652438
|
|||
|
2 ^3B2 -121.8709241227
|
|||
|
3 ^3B2 -121.7235822841
|
|||
|
1 ^1A2 -121.7792861196
|
|||
|
2 ^1A2 -121.3315503467
|
|||
|
3 ^1A2 -121.3221824681
|
|||
|
1 ^3A2 -121.7926425971
|
|||
|
2 ^3A2 -121.3329366726
|
|||
|
3 ^3A2 -121.3220826029
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -121.9168410880
|
|||
|
Total RSTAR energy: -122.2481444871
|
|||
|
Total CCSD energy: -122.2560150040
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.2584569 | 7.03297 | 56724.730 | 96.13 |
|
|||
|
| ^1A1 | 2 | 0.3302333 | 8.98610 | 72477.823 | 95.87 |
|
|||
|
| ^1A1 | 3 | 0.4768452 | 12.97562 | 104655.430 | 95.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2404658 | 6.54341 | 52776.138 | 99.26 |
|
|||
|
| ^3A1 | 2 | 0.2983360 | 8.11813 | 65477.176 | 99.32 |
|
|||
|
| ^3A1 | 3 | 0.4428560 | 12.05073 | 97195.666 | 99.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2638180 | 7.17885 | 57901.365 | 94.78 |
|
|||
|
| ^1B1 | 2 | 0.4470588 | 12.16509 | 98118.073 | 96.26 |
|
|||
|
| ^1B1 | 3 | 0.5305673 | 14.43747 | 116446.069 | 93.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2267064 | 6.16899 | 49756.300 | 99.34 |
|
|||
|
| ^3B1 | 2 | 0.3764586 | 10.24396 | 82623.117 | 99.17 |
|
|||
|
| ^3B1 | 3 | 0.5219381 | 14.20266 | 114552.179 | 98.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2638180 | 7.17885 | 57901.365 | 94.78 |
|
|||
|
| ^1B2 | 2 | 0.4470588 | 12.16509 | 98118.073 | 96.26 |
|
|||
|
| ^1B2 | 3 | 0.5305673 | 14.43747 | 116446.069 | 93.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2267064 | 6.16899 | 49756.300 | 99.34 |
|
|||
|
| ^3B2 | 2 | 0.3764586 | 10.24396 | 82623.117 | 99.17 |
|
|||
|
| ^3B2 | 3 | 0.5219381 | 14.20266 | 114552.179 | 98.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4608709 | 12.54094 | 101149.478 | 91.52 |
|
|||
|
| ^1A2 | 2 | 0.6755458 | 18.38254 | 148265.163 | 4.52 |
|
|||
|
| ^1A2 | 3 | 0.8257137 | 22.46881 | 181223.218 | 4.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4531162 | 12.32992 | 99447.505 | 99.10 |
|
|||
|
| ^3A2 | 2 | 0.6508921 | 17.71168 | 142854.305 | 3.25 |
|
|||
|
| ^3A2 | 3 | 0.7752098 | 21.09453 | 170138.893 | 8.80 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -121.9975581145
|
|||
|
2 ^1A1 -121.9257817397
|
|||
|
3 ^1A1 -121.7791697729
|
|||
|
1 ^3A1 -122.0155492257
|
|||
|
2 ^3A1 -121.9576790369
|
|||
|
3 ^3A1 -121.8131589605
|
|||
|
1 ^1B1 -121.9921969695
|
|||
|
2 ^1B1 -121.8089561662
|
|||
|
3 ^1B1 -121.7254476681
|
|||
|
1 ^3B1 -122.0293086182
|
|||
|
2 ^3B1 -121.8795563785
|
|||
|
3 ^3B1 -121.7340768682
|
|||
|
1 ^1B2 -121.9921969695
|
|||
|
2 ^1B2 -121.8089561662
|
|||
|
3 ^1B2 -121.7254476681
|
|||
|
1 ^3B2 -122.0293086182
|
|||
|
2 ^3B2 -121.8795563785
|
|||
|
3 ^3B2 -121.7340768682
|
|||
|
1 ^1A2 -121.7951440667
|
|||
|
2 ^1A2 -121.5804692097
|
|||
|
3 ^1A2 -121.4303012609
|
|||
|
1 ^3A2 -121.8028988276
|
|||
|
2 ^3A2 -121.6051228907
|
|||
|
3 ^3A2 -121.4808051614
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -121.9168410880
|
|||
|
Total RSTAR energy: -122.2560150040
|
|||
|
Total CC3 energy: -122.2642637465
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.2577165 | 7.01282 | 56562.228 | 95.52 |
|
|||
|
| ^1A1 | 2 | 0.3292847 | 8.96029 | 72269.646 | 95.48 |
|
|||
|
| ^1A1 | 3 | 0.4757673 | 12.94629 | 104418.858 | 94.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2404001 | 6.54162 | 52761.717 | 99.14 |
|
|||
|
| ^3A1 | 2 | 0.2987975 | 8.13069 | 65578.474 | 99.23 |
|
|||
|
| ^3A1 | 3 | 0.4426772 | 12.04586 | 97156.422 | 99.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2631206 | 7.15988 | 57748.292 | 94.14 |
|
|||
|
| ^1B1 | 2 | 0.4461873 | 12.14137 | 97926.795 | 95.77 |
|
|||
|
| ^1B1 | 3 | 0.5292087 | 14.40050 | 116147.880 | 92.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2270679 | 6.17883 | 49835.652 | 99.26 |
|
|||
|
| ^3B1 | 2 | 0.3765028 | 10.24516 | 82632.811 | 99.04 |
|
|||
|
| ^3B1 | 3 | 0.5214591 | 14.18962 | 114447.038 | 98.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2631206 | 7.15988 | 57748.292 | 94.14 |
|
|||
|
| ^1B2 | 2 | 0.4461873 | 12.14137 | 97926.795 | 95.77 |
|
|||
|
| ^1B2 | 3 | 0.5292087 | 14.40050 | 116147.880 | 92.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2270679 | 6.17883 | 49835.652 | 99.26 |
|
|||
|
| ^3B2 | 2 | 0.3765028 | 10.24516 | 82632.811 | 99.04 |
|
|||
|
| ^3B2 | 3 | 0.5214591 | 14.18962 | 114447.038 | 98.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4586098 | 12.47941 | 100653.215 | 89.22 |
|
|||
|
| ^1A2 | 2 | 0.6360030 | 17.30652 | 139586.523 | 5.48 |
|
|||
|
| ^1A2 | 3 | 0.7810489 | 21.25342 | 171420.408 | 3.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4531492 | 12.33082 | 99454.742 | 98.96 |
|
|||
|
| ^3A2 | 2 | 0.6100041 | 16.59906 | 133880.426 | 2.31 |
|
|||
|
| ^3A2 | 3 | 0.7346534 | 19.99094 | 161237.787 | 6.34 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -122.0065472703
|
|||
|
2 ^1A1 -121.9349790071
|
|||
|
3 ^1A1 -121.7884964175
|
|||
|
1 ^3A1 -122.0238636730
|
|||
|
2 ^3A1 -121.9654662328
|
|||
|
3 ^3A1 -121.8215865108
|
|||
|
1 ^1B1 -122.0011431674
|
|||
|
2 ^1B1 -121.8180764331
|
|||
|
3 ^1B1 -121.7350550602
|
|||
|
1 ^3B1 -122.0371958066
|
|||
|
2 ^3B1 -121.8877609551
|
|||
|
3 ^3B1 -121.7428046666
|
|||
|
1 ^1B2 -122.0011431674
|
|||
|
2 ^1B2 -121.8180764331
|
|||
|
3 ^1B2 -121.7350550602
|
|||
|
1 ^3B2 -122.0371958066
|
|||
|
2 ^3B2 -121.8877609551
|
|||
|
3 ^3B2 -121.7428046666
|
|||
|
1 ^1A2 -121.8056539515
|
|||
|
2 ^1A2 -121.6282607455
|
|||
|
3 ^1A2 -121.4832148904
|
|||
|
1 ^3A2 -121.8111145931
|
|||
|
2 ^3A2 -121.6542596345
|
|||
|
3 ^3A2 -121.5296103247
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 35545.152 8949.808
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 13:53:04 2020
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 9 hours 52 minutes 32 seconds
|
|||
|
Total wall time used in DALTON: 2 hours 29 minutes 13 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 13:53:04 2020
|
|||
|
Host name : nazare089.cluster
|