8172 lines
337 KiB
Plaintext
8172 lines
337 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 Oct 9 17:20:07 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
* Work memory size : 6400000000 = 47.684 gigabytes.
|
|||
|
|
|||
|
* Directories for basis set searches:
|
|||
|
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
|
|||
|
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
|||
|
|
|||
|
|
|||
|
Compilation information
|
|||
|
-----------------------
|
|||
|
|
|||
|
Who compiled | blondel-a
|
|||
|
Host | jaws.cluster
|
|||
|
System | Linux-3.10.0-862.9.1.el7.x86_64
|
|||
|
CMake generator | Unix Makefiles
|
|||
|
Processor | x86_64
|
|||
|
64-bit integers | ON
|
|||
|
MPI | OFF
|
|||
|
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
|||
|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
|||
|
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
|||
|
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
|||
|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/icc
|
|||
|
C compiler version | icc (ICC) 18.0.3 20180410
|
|||
|
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
|||
|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
|||
|
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
|||
|
Static linking | ON
|
|||
|
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
|||
|
Git branch | master
|
|||
|
Configuration time | 2018-07-26 15:11:23.544354
|
|||
|
|
|||
|
|
|||
|
Content of the .dal input file
|
|||
|
----------------------------------
|
|||
|
|
|||
|
**DALTON INPUT
|
|||
|
.RUN WAVE FUNCTIONS
|
|||
|
**INTEGRALS
|
|||
|
.DIPLEN
|
|||
|
.DEROVL
|
|||
|
.DERHAM
|
|||
|
**WAVE FUNCTIONS
|
|||
|
.CC
|
|||
|
*CC INP
|
|||
|
.CC2
|
|||
|
.CCSD
|
|||
|
.CC3
|
|||
|
*CCEXCI
|
|||
|
.NCCEXCI
|
|||
|
3 3 3 3
|
|||
|
3 3 3 3
|
|||
|
**END OF DALTON INPUT
|
|||
|
|
|||
|
|
|||
|
Content of the .mol file
|
|||
|
----------------------------
|
|||
|
|
|||
|
BASIS
|
|||
|
cc-pVDZ
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
AtomTypes=2 Charge=0 Cartesian
|
|||
|
Charge=3.0 Atoms=1
|
|||
|
Li 0.0000000 0.0000000000 0.000
|
|||
|
Charge=1.0 Atoms=1
|
|||
|
H 0.00000000 0.0000000000 2.400
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
*********** 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: 3.00000
|
|||
|
Number of symmetry independent centers: 1
|
|||
|
Number of basis sets to read; 2
|
|||
|
Basis set file used for this atomic type with Z = 3 :
|
|||
|
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
|||
|
|
|||
|
Atomic type no. 2
|
|||
|
--------------------
|
|||
|
Nuclear charge: 1.00000
|
|||
|
Number of symmetry independent centers: 1
|
|||
|
Number of basis sets to read; 2
|
|||
|
Basis set file used for this atomic type with Z = 1 :
|
|||
|
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
|||
|
|
|||
|
|
|||
|
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
|
|||
|
----------------------------
|
|||
|
3 : 0.00000000 0.00000000 -0.30144956 Isotope 1
|
|||
|
1 : 0.00000000 0.00000000 2.09855044 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
|
|||
|
---------------
|
|||
|
|
|||
|
Li 7.016005
|
|||
|
H 1.007825
|
|||
|
|
|||
|
Total mass: 8.023830 amu
|
|||
|
Natural abundance: 92.486 %
|
|||
|
|
|||
|
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-pVDZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
H 1 1.0000 7 5 [4s1p|2s1p]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 4.0000 34 20
|
|||
|
----------------------------------------------------------------------
|
|||
|
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
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3014495571
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0985504429
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li z 3
|
|||
|
2 H z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 Li x 1
|
|||
|
4 H x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 Li y 2
|
|||
|
6 H y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Li H
|
|||
|
------ ------
|
|||
|
Li : 0.000000
|
|||
|
H : 1.270025 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 1.270025
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 1.421406 0.000000 1.000000 0.000000
|
|||
|
IC 1.421406 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 355548.74 MHz ( 11.859830 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 1.250000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 11 4 4 1
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li pz 6
|
|||
|
5 Li pz 9
|
|||
|
6 Li dxx 10
|
|||
|
7 Li dyy 13
|
|||
|
8 Li dzz 15
|
|||
|
9 H s 16
|
|||
|
10 H s 17
|
|||
|
11 H pz 20
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
12 Li px 4
|
|||
|
13 Li px 7
|
|||
|
14 Li dxz 12
|
|||
|
15 H px 18
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
16 Li py 5
|
|||
|
17 Li py 8
|
|||
|
18 Li dyz 14
|
|||
|
19 H py 19
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
20 Li dxy 11
|
|||
|
|
|||
|
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 1.19420177 3.03535794 10.12486426
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
|||
|
HERMIT - Megabytes written: 0.069
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.03 seconds
|
|||
|
Total wall time used in HERMIT: 0.03 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: 4 1 1 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
|
|||
|
-2.495534 -0.577363 -0.165109 -0.065994
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.130000
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.130000
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:07 2019
|
|||
|
Host name : nazare086.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 4
|
|||
|
@ 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 20 | 11 4 4 1
|
|||
|
@ Number of basis functions 20 | 11 4 4 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 2 | 2 0 0 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 4 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 )
|
|||
|
@ 1 -7.93243592423 4.87D-01 -7.93D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.949979
|
|||
|
@ MULPOP Li 0.60; H -0.60;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.95908830955 1.30D-01 -2.67D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.973027
|
|||
|
@ MULPOP Li 0.14; H -0.14;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.96154716693 2.27D-02 -2.46D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.978386
|
|||
|
@ MULPOP Li -0.02; H 0.02;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.96170506915 3.85D-03 -1.58D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.978925
|
|||
|
@ MULPOP Li -0.05; H 0.05;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.96171211153 8.66D-04 -7.04D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.978954
|
|||
|
@ MULPOP Li -0.05; H 0.05;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.96171257455 1.36D-04 -4.63D-07 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.978978
|
|||
|
@ MULPOP Li -0.05; H 0.05;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.96171258564 1.33D-05 -1.11D-08 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.978983
|
|||
|
@ MULPOP Li -0.05; H 0.05;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.96171258571 1.54D-06 -6.72D-11 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.978983
|
|||
|
@ MULPOP Li -0.05; H 0.05;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.96171258571 1.88D-07 -7.00D-13 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.961712585710 1.88D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Number of electrons : 4
|
|||
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -2.43219471 -0.31657685 0.00647296 0.09718046 0.15106975
|
|||
|
0.31713987 0.37380111 0.70526485 0.91148932 0.98830699
|
|||
|
2.07754216
|
|||
|
|
|||
|
2 B1 0.04513537 0.18397029 0.36724877 1.81726796
|
|||
|
|
|||
|
3 B2 0.04513537 0.18397029 0.36724877 1.81726796
|
|||
|
|
|||
|
4 A2 0.37380111
|
|||
|
|
|||
|
E(LUMO) : 0.00647296 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.31657685 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.32304982 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.021 0.005
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.961712585710
|
|||
|
@ Nuclear repulsion: 1.250000000000
|
|||
|
@ Electronic energy: -9.211712585710
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000187560
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:07 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :s 0.9931 -0.0277 -0.0925 0.0164 0.2281 -0.1735 -0.0000
|
|||
|
2 Li :s -0.0109 0.4020 -0.0202 0.0309 0.9028 -0.5029 0.0000
|
|||
|
3 Li :s -0.0020 0.0697 0.8611 -0.7769 -1.5123 0.3934 -0.0000
|
|||
|
4 Li :pz -0.0190 0.3655 -0.1374 0.3617 -0.9772 -0.4575 -0.0000
|
|||
|
5 Li :pz 0.0038 -0.0261 -0.5062 -1.0649 0.3943 0.2205 -0.0000
|
|||
|
6 Li :dxx 0.0006 -0.0248 -0.0220 0.0172 0.1218 -0.2911 -0.5000
|
|||
|
7 Li :dyy 0.0006 -0.0248 -0.0220 0.0172 0.1218 -0.2911 0.5000
|
|||
|
8 Li :dzz -0.0047 0.0351 0.0315 0.0130 0.0811 0.4439 -0.0000
|
|||
|
9 H :s 0.0143 0.7335 -0.1224 0.1603 -0.0047 0.1684 -0.0000
|
|||
|
10 H :s 0.0139 -0.2536 -0.1172 0.3532 0.5202 0.0492 0.0000
|
|||
|
11 H :pz -0.0009 -0.0215 0.0088 -0.0081 -0.0415 -0.0046 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 Li :s -0.6922 -1.3876 -1.8789 2.0701
|
|||
|
2 Li :s -3.1198 -2.6408 -5.1318 5.0324
|
|||
|
3 Li :s -0.5033 0.3228 0.4230 -0.2697
|
|||
|
4 Li :pz 0.3254 -2.3379 -2.8162 2.5323
|
|||
|
5 Li :pz -0.1469 -0.0400 0.4224 -0.2860
|
|||
|
6 Li :dxx 0.8842 0.1260 0.9755 -0.8089
|
|||
|
7 Li :dyy 0.8842 0.1260 0.9755 -0.8089
|
|||
|
8 Li :dzz 1.1026 -0.7451 -0.3189 -0.0001
|
|||
|
9 H :s -0.7676 -1.4353 1.9278 -0.0473
|
|||
|
10 H :s 0.5676 5.5111 2.1797 -3.8072
|
|||
|
11 H :pz -0.0025 0.1414 0.0317 1.2232
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :px 0.0607 -1.2722 0.1410 -0.2963
|
|||
|
2 Li :px 0.9589 0.8519 -0.0446 0.1076
|
|||
|
3 Li :dxz -0.0513 0.1066 0.9986 -0.3405
|
|||
|
4 H :px 0.0100 -0.0079 -0.0162 1.0873
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :py 0.0607 -1.2722 0.1410 -0.2963
|
|||
|
2 Li :py 0.9589 0.8519 -0.0446 0.1076
|
|||
|
3 Li :dyz -0.0513 0.1066 0.9986 -0.3405
|
|||
|
4 H :py 0.0100 -0.0079 -0.0162 1.0873
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 Li :dxy 1.0000
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:07 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 18
|
|||
|
Number of t2 amplitudes : 246
|
|||
|
Total number of amplitudes in ccsd : 264
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -7.9875608578256330
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -7.9875594422403040
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -7.9876555794287150
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -7.9876628530684943
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -7.9876604212199647
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -7.9876607177002077
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -7.9876607476162462
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -7.9876607378221243
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -7.987660737822
|
|||
|
Final 2-norm of the CC vector function: 1.62624706D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9617125857
|
|||
|
|
|||
|
Total MP2 energy: -7.9875608578
|
|||
|
|
|||
|
Total CC2 energy: -7.9876607378
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 264
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1496541199 4.0722957541
|
|||
|
2 0.2554348152 6.9507348967
|
|||
|
3 0.2891833069 7.8690780724
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.838006617962646
|
|||
|
@@ 1 2 -7.732225922633551
|
|||
|
@@ 1 3 -7.698477430878211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3982 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1734
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.930356 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.279779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.086482 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.113859 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078220 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.039712 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.047499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196365
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037957
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9507 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1906 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8817
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.969432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.050311 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.117159 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.053578 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.042569 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.040591 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.041722 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197171
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0819 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.292883 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.924861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.039681 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.094149 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.108778 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.081101 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.042814 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.053290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196043
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039588
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 510
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1307098014 3.5567946254
|
|||
|
2 0.2244870292 6.1086028005
|
|||
|
3 0.2893179137 7.8727409084
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.856950936440073
|
|||
|
@@ 1 2 -7.763173708664976
|
|||
|
@@ 1 3 -7.698342824127451
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5034 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0022 % / 0.4944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.1548
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.889906 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.336827 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.241289 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038475 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.036385 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.017569 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.019669 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.025313 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199503
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1086 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3910 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0013 % / 0.6077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7747
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.303584 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.908684 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.219904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053921 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.017524 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.025575 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.024356 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.024110 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.021852 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0747 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0021 % / 0.9232 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.305012 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.936599 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.036002 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.037280 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.051861 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.040496 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.019812 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.020512 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.026112 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199073
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019239
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1877400457 5.1086665161
|
|||
|
2 0.2927708354 7.9666996888
|
|||
|
3 0.4586901989 12.4815952361
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.799920692086284
|
|||
|
@@ 2 2 -7.694889902375754
|
|||
|
@@ 2 3 -7.528970538905574
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1087 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6620 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3380 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6960
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.904940 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.367795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.092294 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.117736 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.084253 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.043995 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.042575 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.050164 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041656
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2223 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7777 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0469
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.368020 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.908514 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069527 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.077512 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.087034 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.090021 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.040300 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.055740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196186
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0145 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7005
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.983464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.042061 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.040146 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.056046 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.083832 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.071969 |
|
|||
|
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.048318 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.043408 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.060247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9969
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196992
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034557
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1665651955 4.5324695308
|
|||
|
2 0.2788815686 7.5887535136
|
|||
|
3 0.4124762587 11.2240499531
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.821095542321808
|
|||
|
@@ 2 2 -7.708779169173842
|
|||
|
@@ 2 3 -7.575184479118208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4618 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 0.5366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.839463 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.501133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027844 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.042403 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028648 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.017977 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.018794 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.021551 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199461
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014672
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5888 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1820 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0014 % / 0.8165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0117
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.524833 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.825669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027815 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040556 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025454 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.029411 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.040545 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027416 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.020792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199180
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4081 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 0.5903 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9589
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | 0.253003 |
|
|||
|
| 2 1 | 3 2 | 7 | | 0.960778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.020194 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018564 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.033078 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038723 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030793 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.017587 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.018922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199407
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015388
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1877400457 5.1086665161
|
|||
|
2 0.2927708354 7.9666996888
|
|||
|
3 0.4586901989 12.4815952361
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.799920692086284
|
|||
|
@@ 3 2 -7.694889902375754
|
|||
|
@@ 3 3 -7.528970538905574
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1087 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6620 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3380 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6960
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.904940 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.367795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.092294 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.117736 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.084253 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.043995 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.042575 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.050164 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041656
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2223 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7777 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0469
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.368020 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.908514 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069527 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.077512 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.087034 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.090021 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.040300 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.055740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196186
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0145 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7005
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.983464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.042061 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.040146 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.056046 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.083832 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.071969 |
|
|||
|
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.048318 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.043408 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.060247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9969
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196992
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034557
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1665651955 4.5324695308
|
|||
|
2 0.2788815686 7.5887535136
|
|||
|
3 0.4124762587 11.2240499531
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.821095542321808
|
|||
|
@@ 3 2 -7.708779169173845
|
|||
|
@@ 3 3 -7.575184479118208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4618 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 0.5366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.839463 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.501133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027844 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.042403 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028648 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.017977 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.018794 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.021551 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199461
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014672
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5888 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1820 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0014 % / 0.8165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0117
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.524833 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.825669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027815 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040556 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025454 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.029411 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.040545 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027416 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.020792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199180
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4081 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 0.5903 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9589
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | 0.253003 |
|
|||
|
| 3 1 | 3 2 | 7 | | 0.960778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.020194 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018564 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.033078 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038723 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030793 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.017587 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.018922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199407
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015388
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 102
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 47
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4451998858 12.1145051430
|
|||
|
2 0.7240436264 19.7022293035
|
|||
|
3 0.8622593719 23.4632710570
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.542460852012095
|
|||
|
@@ 4 2 -7.263617111395400
|
|||
|
@@ 4 3 -7.125401365937146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1145 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5165 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4835 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6157
|
|||
|
|
|||
|
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 | 2 | | 0.977324 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.048305 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043465 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043465 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.054879 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.083069 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.097749 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.097267 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.054860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9966
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195465
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042348
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2023 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7977 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0450
|
|||
|
|
|||
|
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 | 2 | | 0.044974 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998838 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008995
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199798
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4633 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707107 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707106 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.139
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.147
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4430569707 12.0561934564
|
|||
|
2 0.7234244587 19.6853808933
|
|||
|
3 0.8622598257 23.4632834062
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.544603767132026
|
|||
|
@@ 4 2 -7.264236279094913
|
|||
|
@@ 4 3 -7.125400912111334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4051 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0014 % / 0.5935 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9266
|
|||
|
|
|||
|
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 | 2 | | 0.997020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.032772 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.044115 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.036297 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.017102 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.020140 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.027072 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199404
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015426
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6854 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4633 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0005 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.9995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0021
|
|||
|
|
|||
|
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 | 2 | | -0.002136 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999998 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000427
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 18
|
|||
|
Number of t2 amplitudes : 246
|
|||
|
Total number of amplitudes in ccsd : 264
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -7.9876607378221243
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -7.9937429655812462
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -7.9962177346458345
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -7.9963181438269277
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -7.9963696233762853
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -7.9963643848338801
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -7.9963633611615048
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -7.9963653317077386
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -7.9963657758306210
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -7.9963657202652918
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -7.9963656934049610
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -7.9963656931377241
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -7.996365693138
|
|||
|
Final 2-norm of the CC vector function: 3.24951197D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9617125857
|
|||
|
|
|||
|
Total RSTAR energy: -7.9876607378
|
|||
|
|
|||
|
Total CCSD energy: -7.9963656931
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 264
|
|||
|
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 0.1408526947 3.8327967924
|
|||
|
2 0.2462411272 6.7005619207
|
|||
|
3 0.2827540426 7.6941288893
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.855512998441147
|
|||
|
@@ 1 2 -7.750124565932135
|
|||
|
@@ 1 3 -7.713611650567432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8328 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5427 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2900
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.903097 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.277355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.108454 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.167672 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.128271 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.059274 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077496 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.091862 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191356
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9708 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0292 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6368
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.943117 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086887 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164127 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.101098 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.078249 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.086004 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.081365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192843
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053025
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0963 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4135
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.298957 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.899516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.107720 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.151734 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.125332 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.062002 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.077804 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.095908 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191934
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056227
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 510
|
|||
|
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 0.1279432221 3.4815121740
|
|||
|
2 0.2211369326 6.0174420349
|
|||
|
3 0.2822835995 7.6813274835
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.868422471022614
|
|||
|
@@ 1 2 -7.775228760576573
|
|||
|
@@ 1 3 -7.714082093587763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7869 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0027 % / 1.2104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0239
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.896980 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.306148 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.251710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056786 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.053351 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.031005 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035487 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.044847 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198783
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022028
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0174 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5539 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0012 % / 1.4448 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2555
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.251313 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.921517 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.216686 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074867 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045016 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.034682 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.040614 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.037593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198549
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024050
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6813 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8877 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 2.1100 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.311468 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.926824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038596 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056259 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.076212 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.063023 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032898 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.039239 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.048843 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029068
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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 0.1788563843 4.8669297927
|
|||
|
2 0.2848494113 7.7511467717
|
|||
|
3 0.4490868488 12.2202747870
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.817509308795207
|
|||
|
@@ 2 2 -7.711516281880275
|
|||
|
@@ 2 3 -7.547278844312538
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9302 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0698 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1663
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.875314 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.374346 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112998 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156904 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121523 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069484 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.080983 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092077 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065937 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190715
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060232
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6808 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3192 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3197
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.381934 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.877186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076144 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.112736 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137349 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134284 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072040 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191500
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057686
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9538 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3806
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.956382 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098537 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.157983 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127533 |
|
|||
|
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081164 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086548 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.107992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191785
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056732
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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 0.1616767251 4.3994474844
|
|||
|
2 0.2729521859 7.4274068012
|
|||
|
3 0.4063335514 11.0568983840
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.834688968040480
|
|||
|
@@ 2 2 -7.723413507245966
|
|||
|
@@ 2 3 -7.590032141758498
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3954 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0018 % / 1.6028 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.841000 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.492567 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045374 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066413 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049609 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030528 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.035993 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040054 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030400 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198389
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025335
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0690 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1265
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.509926 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.830694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032395 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048366 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035548 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028793 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046610 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065844 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048671 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030580 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198060
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027792
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2384 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0018 % / 1.7598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4676
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | 0.225934 |
|
|||
|
| 2 1 | 3 2 | 7 | | 0.961965 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029363 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027522 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057801 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069153 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052789 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034006 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198231
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026545
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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 0.1788563843 4.8669297927
|
|||
|
2 0.2848494113 7.7511467717
|
|||
|
3 0.4490868488 12.2202747870
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.817509308795209
|
|||
|
@@ 3 2 -7.711516281880275
|
|||
|
@@ 3 3 -7.547278844312538
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9302 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0698 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1663
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.875314 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.374346 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112998 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156904 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121523 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069484 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.080983 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092077 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065937 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190715
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060232
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6808 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3192 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3197
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.381934 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.877186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076144 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.112736 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137349 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134284 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072040 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191500
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057686
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9538 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3806
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.956382 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098537 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.157983 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127533 |
|
|||
|
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081164 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086548 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.107992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191785
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056732
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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 0.1616767251 4.3994474844
|
|||
|
2 0.2729521859 7.4274068012
|
|||
|
3 0.4063335514 11.0568983840
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.834688968040480
|
|||
|
@@ 3 2 -7.723413507245966
|
|||
|
@@ 3 3 -7.590032141758499
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3954 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0018 % / 1.6028 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.841000 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.492567 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045374 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066413 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049609 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030528 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.035993 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040054 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030400 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198389
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025335
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0690 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1265
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.509926 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.830694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032395 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048366 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035548 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028793 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046610 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065844 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048671 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030580 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198060
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027792
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2384 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0018 % / 1.7598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4676
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | 0.225934 |
|
|||
|
| 3 1 | 3 2 | 7 | | 0.961965 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029363 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027522 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057801 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069153 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052789 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034006 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198231
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026545
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 102
|
|||
|
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 0.4330026863 11.7826024596
|
|||
|
2 0.6055251313 16.4771769970
|
|||
|
3 0.7048660561 19.1803810687
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.563363006883955
|
|||
|
@@ 4 2 -7.390840561823635
|
|||
|
@@ 4 3 -7.291499637052969
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7826 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4669 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9144
|
|||
|
|
|||
|
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 | 2 | | 0.945869 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.067022 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.067022 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.080194 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.109964 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.151733 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.126237 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.076996 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.097878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189174
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064909
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4772 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1590 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.8410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1083
|
|||
|
|
|||
|
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 | 2 | | -0.107654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.525020 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.449892 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.243459 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.449892 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.276159 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.243459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9417
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021532
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.633490 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.300270 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.633490 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.300270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202
|
|||
|
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 0.4338743858 11.8063226098
|
|||
|
2 0.5875611538 15.9883523024
|
|||
|
3 0.7098377535 19.3156678385
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.562491307377867
|
|||
|
@@ 4 2 -7.408804539354569
|
|||
|
@@ 4 3 -7.286527939590465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8063 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0101 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 1.9884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0181
|
|||
|
|
|||
|
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 | 2 | | 0.990000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058386 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079940 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.065291 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.032442 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.040524 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.051318 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9997
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028213
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9884 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0048 % / 99.9952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.511488 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.453018 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.259106 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.453014 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.319840 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.259112 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9532
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3157 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2033 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 99.7948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0451
|
|||
|
|
|||
|
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 | 2 | | 0.045090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.631846 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.296920 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.631842 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.296926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009018
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199797
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 18
|
|||
|
Number of t2 amplitudes : 246
|
|||
|
Total number of amplitudes in ccsd : 264
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -7.9963656931377241
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -7.9963838462538437
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -7.9963869008333832
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -7.9963879038790973
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -7.9963881435445563
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -7.9963881731433375
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -7.9963881658678178
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -7.996388165868
|
|||
|
Final 2-norm of the CC vector function: 3.58810060D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9617125857
|
|||
|
|
|||
|
Total RSTAR energy: -7.9963656931
|
|||
|
|
|||
|
Total CC3 energy: -7.9963881659
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 264
|
|||
|
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= 0.282754
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1407872367 3.8310155887
|
|||
|
2 0.2462469313 6.7007198570
|
|||
|
3 0.2827442152 7.6938614735
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.855600929205393
|
|||
|
@@ 1 2 -7.750141234608849
|
|||
|
@@ 1 3 -7.713643950648434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4883 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5117 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2785
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.902713 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.277411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.108924 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.168307 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.128676 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.059274 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077537 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.092007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191299
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7007 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9437 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6293
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.942941 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087171 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164520 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.101331 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.078298 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.086049 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.081440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192815
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0541 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4037
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.299199 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.899321 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.108160 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.152220 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.125721 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.062064 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.077868 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.096033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191890
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056377
|
|||
|
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= 0.282744
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140787 3.831016
|
|||
|
2 0.246247 6.700720
|
|||
|
3 0.282744 7.693861
|
|||
|
|
|||
|
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 -7.713643950583775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4883 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5117 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2785
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.902713 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.277411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.108924 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.168307 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.128676 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.059274 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077537 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.092007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191299
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7007 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9437 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6293
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.942941 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087171 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164520 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.101331 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.078298 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.086049 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.081440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192815
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0541 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4037
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.299199 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.899321 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.108160 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.152220 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.125721 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.062064 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.077868 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.096033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191890
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056377
|
|||
|
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= 0.246247
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140788 3.831029
|
|||
|
2 0.246247 6.700713
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.750141476749568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4883 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5117 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2785
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.902713 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.277411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.108924 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.168306 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.128676 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.059275 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077537 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.092007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191299
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7007 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9437 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6293
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.942941 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087171 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164520 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.101331 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.078298 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.086049 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.081440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192815
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053127
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.140788
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140789 3.831065
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.855599126024398
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4883 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5117 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2785
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.902713 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.277411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.108924 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.168306 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.128676 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.059275 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077537 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.092007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191299
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058350
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 510
|
|||
|
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= 0.282284
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1279927735 3.4828605368
|
|||
|
2 0.2211730509 6.0184248639
|
|||
|
3 0.2822785061 7.6811888845
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.868395392332056
|
|||
|
@@ 1 2 -7.775215115004847
|
|||
|
@@ 1 3 -7.714109659738060
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4829 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 1.2173 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9978
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.896962 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.305913 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.251937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057020 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.053530 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.031055 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035509 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.044888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198776
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0013 % / 1.4520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.251068 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.921528 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.216690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075146 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045114 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.034692 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.040640 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.037637 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198541
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8751 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0025 % / 2.1224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7869
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.311560 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.926698 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038713 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056530 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.076467 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.063233 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032936 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.039274 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.048923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197864
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029154
|
|||
|
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= 0.282279
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.127993 3.482861
|
|||
|
2 0.221173 6.018425
|
|||
|
3 0.282279 7.681189
|
|||
|
|
|||
|
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 -7.714109659825391
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4829 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 1.2173 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9978
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.896962 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.305913 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.251937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057020 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.053530 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.031055 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035509 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.044888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198776
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0013 % / 1.4520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.251068 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.921528 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.216690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075146 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045114 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.034692 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.040640 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.037637 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198541
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8751 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0025 % / 2.1224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7869
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.311560 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.926698 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038713 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056530 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.076467 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.063233 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032936 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.039274 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.048923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197864
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029154
|
|||
|
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= 0.221173
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.127992 3.482827
|
|||
|
2 0.221172 6.018400
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.775216041573371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 1.2173 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.896962 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.305912 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.251937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057020 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.053530 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.031055 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035509 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.044888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198776
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0013 % / 1.4520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.251064 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.921529 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.216689 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075146 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045114 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.034692 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.040640 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.037637 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198541
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024110
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.127992
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.127990 3.482778
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.868398416097553
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 1.2173 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.896962 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.305912 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.251937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057020 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.053530 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.031055 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035509 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.044888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198776
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022092
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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= 0.449087
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1788267405 4.8661231427
|
|||
|
2 0.2848082812 7.7500275662
|
|||
|
3 0.4490881358 12.2203098074
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.817561425370674
|
|||
|
@@ 2 2 -7.711579884658196
|
|||
|
@@ 2 3 -7.547300030066832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1579
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.874912 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.374691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113428 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157318 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121813 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069512 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081006 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066199 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190669
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7500 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6444 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.382332 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.876803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076448 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113126 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137673 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134526 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072064 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099456 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191462
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057812
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9138 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3715
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.956181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098920 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158462 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127884 |
|
|||
|
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081231 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086593 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.108095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191743
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056873
|
|||
|
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= 0.449088
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178827 4.866123
|
|||
|
2 0.284808 7.750028
|
|||
|
3 0.449088 12.220310
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.547300030072140
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1579
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.874912 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.374691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113428 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157318 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121813 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069512 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081006 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066199 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190669
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7500 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6444 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.382332 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.876803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076448 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113126 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137673 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134526 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072064 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099456 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191462
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057812
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9138 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3715
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.956181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098920 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158462 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127884 |
|
|||
|
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081231 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086593 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.108095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191743
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056873
|
|||
|
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= 0.284808
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178829 4.866171
|
|||
|
2 0.284810 7.750079
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.711577983457585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1580
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.874918 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.374677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113429 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157319 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121814 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069513 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081007 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066197 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067908 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190669
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6444 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.382318 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.876809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076445 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113127 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137674 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134527 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072065 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099457 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191462
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057812
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.178829
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178830 4.866200
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.817558585184818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8883 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1117 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1583
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.874929 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.374677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113409 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157292 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121800 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069509 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081012 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092172 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066195 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067899 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190671
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060371
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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= 0.406334
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1616750161 4.3994009795
|
|||
|
2 0.2729439203 7.4271818837
|
|||
|
3 0.4063325215 11.0568703583
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.834713149794670
|
|||
|
@@ 2 2 -7.723444245542459
|
|||
|
@@ 2 3 -7.590055644413549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8092
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.840786 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.492831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066605 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030528 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026396 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198380
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0593 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1083
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.510134 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.830527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032570 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048545 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035660 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048801 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198050
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2270 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.7712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4431
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | 0.225768 |
|
|||
|
| 2 1 | 3 2 | 7 | | 0.961950 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029574 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027662 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058062 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069335 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052928 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034031 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198219
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026631
|
|||
|
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= 0.406333
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161675 4.399401
|
|||
|
2 0.272944 7.427182
|
|||
|
3 0.406333 11.056870
|
|||
|
|
|||
|
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 -7.590055644428853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8092
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.840786 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.492831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066605 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030528 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026396 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198380
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0593 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1083
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.510134 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.830527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032570 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048545 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035660 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048801 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198050
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2270 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.7712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4431
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | 0.225768 |
|
|||
|
| 2 1 | 3 2 | 7 | | 0.961950 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029574 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027662 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058062 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069335 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052928 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034031 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198219
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026631
|
|||
|
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= 0.272944
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161673 4.399357
|
|||
|
2 0.272942 7.427138
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.723445860213552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8092
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.840792 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.492822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066606 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030527 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026395 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198380
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0593 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1084
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.510125 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.830533 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032569 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048544 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035659 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048802 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198050
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027862
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.161673
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161672 4.399323
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.834716018360607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8092
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.840792 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.492822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066606 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030527 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026395 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198380
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025403
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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= 0.449087
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1788267405 4.8661231427
|
|||
|
2 0.2848082812 7.7500275662
|
|||
|
3 0.4490881358 12.2203098074
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.817561425370675
|
|||
|
@@ 3 2 -7.711579884658197
|
|||
|
@@ 3 3 -7.547300030066832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1579
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.874912 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.374691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113428 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157318 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121813 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069512 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081006 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066199 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190669
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7500 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6444 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.382332 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.876803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076448 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113126 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137673 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134526 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072064 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099456 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191462
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057812
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9138 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3715
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.956181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098920 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158462 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127884 |
|
|||
|
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081231 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086593 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.108095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191743
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056873
|
|||
|
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= 0.449088
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178827 4.866123
|
|||
|
2 0.284808 7.750028
|
|||
|
3 0.449088 12.220310
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.547300030072140
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1579
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.874912 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.374691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113428 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157318 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121813 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069512 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081006 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066199 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190669
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7500 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6444 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.382332 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.876803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076448 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113126 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137673 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134526 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072064 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099456 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191462
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057812
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9138 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3715
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.956181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098920 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158462 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127884 |
|
|||
|
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081231 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086593 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.108095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191743
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056873
|
|||
|
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= 0.284808
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178829 4.866171
|
|||
|
2 0.284810 7.750079
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.711577983457585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1580
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.874918 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.374677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113429 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157319 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121814 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069513 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081007 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066197 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067908 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190669
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6444 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.382318 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.876809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076445 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113127 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137674 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134527 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072065 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099457 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191462
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057812
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.178829
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178830 4.866200
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.817558585184818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8883 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1117 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1583
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.874929 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.374677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113409 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157292 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121800 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069509 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081012 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092172 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066195 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067899 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190671
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060371
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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= 0.406334
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1616750161 4.3994009795
|
|||
|
2 0.2729439203 7.4271818837
|
|||
|
3 0.4063325215 11.0568703583
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.834713149794670
|
|||
|
@@ 3 2 -7.723444245542460
|
|||
|
@@ 3 3 -7.590055644413549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8092
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.840786 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.492831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066605 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030528 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026396 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198380
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0593 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1083
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.510134 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.830527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032570 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048545 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035660 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048801 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198050
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2270 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.7712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4431
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | 0.225768 |
|
|||
|
| 3 1 | 3 2 | 7 | | 0.961950 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029574 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027662 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058062 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069335 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052928 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034031 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198219
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026631
|
|||
|
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= 0.406333
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161675 4.399401
|
|||
|
2 0.272944 7.427182
|
|||
|
3 0.406333 11.056870
|
|||
|
|
|||
|
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 -7.590055644428853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8092
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.840786 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.492831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066605 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030528 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026396 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198380
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0593 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1083
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.510134 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.830527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032570 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048545 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035660 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048801 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198050
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2270 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.7712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4431
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | 0.225768 |
|
|||
|
| 3 1 | 3 2 | 7 | | 0.961950 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029574 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027662 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058062 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069335 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052928 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034031 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198219
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026631
|
|||
|
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= 0.272944
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161673 4.399357
|
|||
|
2 0.272942 7.427138
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.723445860213553
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8092
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.840792 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.492822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066606 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030527 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026395 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198380
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0593 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1084
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.510125 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.830533 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032569 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048544 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035659 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048802 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198050
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027862
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.161673
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161672 4.399323
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.834716018360607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 1.6114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8092
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.840792 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.492822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066606 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030527 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026395 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198380
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025403
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 102
|
|||
|
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= 0.704866
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4329641258 11.7815531773
|
|||
|
2 0.6037231812 16.4281434392
|
|||
|
3 0.7030540411 19.1310736326
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.563424040031334
|
|||
|
@@ 4 2 -7.392664984699642
|
|||
|
@@ 4 3 -7.293334124772362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4036 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5964 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9047
|
|||
|
|
|||
|
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 | 2 | | 0.945534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.067554 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.067554 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.080545 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.110295 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.152066 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.126427 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.076981 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.097960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189107
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065104
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4281 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1739 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.8261 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1090
|
|||
|
|
|||
|
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 | 2 | | -0.108341 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.526228 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.450140 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.242335 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.450140 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.275627 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.242335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9420
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021669
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198823
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.634106 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.299082 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.634106 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.299082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 0.703054
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.432964 11.781554
|
|||
|
2 0.603724 16.428169
|
|||
|
3 0.703055 19.131099
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.293333193390646
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4036 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5964 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9047
|
|||
|
|
|||
|
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 | 2 | | 0.945534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.067554 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.067554 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.080545 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.110295 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.152067 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.126427 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.076981 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.097960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189107
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065104
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4282 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1738 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.8262 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1090
|
|||
|
|
|||
|
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 | 2 | | -0.108341 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.526228 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.450140 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.242335 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.450140 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.275627 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.242335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9420
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021669
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198823
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.634106 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.299082 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.634106 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.299082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 0.603724
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.432966 11.781594
|
|||
|
2 0.603774 16.429513
|
|||
|
|
|||
|
Converged root to diff. -0.000049 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.392614650568531
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4041 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5959 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9048
|
|||
|
|
|||
|
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 | 2 | | 0.945537 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.067541 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.067541 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.080536 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.110300 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.152070 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.126431 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.076982 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.097961 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189108
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4295 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1733 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.8267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1090
|
|||
|
|
|||
|
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 | 2 | | -0.108315 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.526223 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.450137 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.242364 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.450137 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.275608 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.242364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9420
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021664
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198823
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.432966
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.432968 11.781656
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.563420258054719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4041 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5959 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9048
|
|||
|
|
|||
|
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 | 2 | | 0.945537 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.067541 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.067541 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.080536 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.110300 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.152070 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.126431 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.076982 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.097961 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189108
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065103
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202
|
|||
|
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= 0.709838
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4338828622 11.8065532664
|
|||
|
2 0.5857539438 15.9391756182
|
|||
|
3 0.7080316558 19.2665214192
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.562505303632242
|
|||
|
@@ 4 2 -7.410634222031667
|
|||
|
@@ 4 3 -7.288356510051637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9990 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9982
|
|||
|
|
|||
|
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 | 2 | | 0.989944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058656 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080199 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.065466 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.032474 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.040554 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.051370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9997
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0046 % / 99.9954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.512729 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.453425 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.258077 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.453425 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.319728 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.258076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2036 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 99.7946 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0452
|
|||
|
|
|||
|
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 | 2 | | 0.045119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.632460 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.295726 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.632460 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.295727 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009024
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199796
|
|||
|
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= 0.708032
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.433883 11.806552
|
|||
|
2 0.585755 15.939201
|
|||
|
3 0.708033 19.266547
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.288355585332114
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9990 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9982
|
|||
|
|
|||
|
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 | 2 | | 0.989944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058656 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080199 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.065466 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.032474 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.040554 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.051370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9997
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0046 % / 99.9954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.512729 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.453425 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.258077 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.453425 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.319728 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.258076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2036 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 99.7946 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0452
|
|||
|
|
|||
|
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 | 2 | | 0.045119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.632460 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.295726 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.632460 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.295727 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009024
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199796
|
|||
|
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= 0.585755
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.433881 11.806497
|
|||
|
2 0.585816 15.940851
|
|||
|
|
|||
|
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.410572636192444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8065 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9990 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9982
|
|||
|
|
|||
|
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 | 2 | | 0.989944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058656 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080199 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.065466 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.032474 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.040554 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.051370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9997
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0046 % / 99.9954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.512718 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.453419 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.258107 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.453419 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.319703 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.258107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.433881
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.433878 11.806432
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.562509756254912
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8064 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9990 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.9995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9982
|
|||
|
|
|||
|
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 | 2 | | 0.989944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058656 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080199 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.065466 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.032474 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.040554 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.051370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9997
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028292
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9617125857
|
|||
|
Total MP2 energy: -7.9875608578
|
|||
|
Total CC2 energy: -7.9876607378
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1496541 | 4.07230 | 32845.282 | 96.40 |
|
|||
|
| ^1A1 | 2 | 0.2554348 | 6.95073 | 56061.461 | 97.19 |
|
|||
|
| ^1A1 | 3 | 0.2891833 | 7.86908 | 63468.399 | 96.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1307098 | 3.55679 | 28687.485 | 99.50 |
|
|||
|
| ^3A1 | 2 | 0.2244870 | 6.10860 | 49269.208 | 99.39 |
|
|||
|
| ^3A1 | 3 | 0.2893179 | 7.87274 | 63497.942 | 99.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1877400 | 5.10867 | 41204.177 | 95.66 |
|
|||
|
| ^1B1 | 2 | 0.2927708 | 7.96670 | 64255.771 | 96.22 |
|
|||
|
| ^1B1 | 3 | 0.4586902 | 12.48160 | 100670.861 | 97.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1665652 | 4.53247 | 36556.835 | 99.46 |
|
|||
|
| ^3B1 | 2 | 0.2788816 | 7.58875 | 61207.429 | 99.18 |
|
|||
|
| ^3B1 | 3 | 0.4124763 | 11.22405 | 90528.074 | 99.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1877400 | 5.10867 | 41204.177 | 95.66 |
|
|||
|
| ^1B2 | 2 | 0.2927708 | 7.96670 | 64255.771 | 96.22 |
|
|||
|
| ^1B2 | 3 | 0.4586902 | 12.48160 | 100670.861 | 97.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1665652 | 4.53247 | 36556.835 | 99.46 |
|
|||
|
| ^3B2 | 2 | 0.2788816 | 7.58875 | 61207.429 | 99.18 |
|
|||
|
| ^3B2 | 3 | 0.4124763 | 11.22405 | 90528.074 | 99.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4451999 | 12.11451 | 97710.080 | 95.52 |
|
|||
|
| ^1A2 | 2 | 0.7240436 | 19.70223 | 158909.207 | 0.20 |
|
|||
|
| ^1A2 | 3 | 0.8622594 | 23.46327 | 189244.056 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4430570 | 12.05619 | 97239.764 | 99.41 |
|
|||
|
| ^3A2 | 2 | 0.7234245 | 19.68538 | 158773.315 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.8622598 | 23.46328 | 189244.156 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8380066180
|
|||
|
2 ^1A1 -7.7322259226
|
|||
|
3 ^1A1 -7.6984774309
|
|||
|
1 ^3A1 -7.8569509364
|
|||
|
2 ^3A1 -7.7631737087
|
|||
|
3 ^3A1 -7.6983428241
|
|||
|
1 ^1B1 -7.7999206921
|
|||
|
2 ^1B1 -7.6948899024
|
|||
|
3 ^1B1 -7.5289705389
|
|||
|
1 ^3B1 -7.8210955423
|
|||
|
2 ^3B1 -7.7087791692
|
|||
|
3 ^3B1 -7.5751844791
|
|||
|
1 ^1B2 -7.7999206921
|
|||
|
2 ^1B2 -7.6948899024
|
|||
|
3 ^1B2 -7.5289705389
|
|||
|
1 ^3B2 -7.8210955423
|
|||
|
2 ^3B2 -7.7087791692
|
|||
|
3 ^3B2 -7.5751844791
|
|||
|
1 ^1A2 -7.5424608520
|
|||
|
2 ^1A2 -7.2636171114
|
|||
|
3 ^1A2 -7.1254013659
|
|||
|
1 ^3A2 -7.5446037671
|
|||
|
2 ^3A2 -7.2642362791
|
|||
|
3 ^3A2 -7.1254009121
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9617125857
|
|||
|
Total RSTAR energy: -7.9876607378
|
|||
|
Total CCSD energy: -7.9963656931
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1408527 | 3.83280 | 30913.593 | 91.54 |
|
|||
|
| ^1A1 | 2 | 0.2462411 | 6.70056 | 54043.680 | 92.97 |
|
|||
|
| ^1A1 | 3 | 0.2827540 | 7.69413 | 62057.339 | 92.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1279432 | 3.48151 | 28080.291 | 98.79 |
|
|||
|
| ^3A1 | 2 | 0.2211369 | 6.01744 | 48533.946 | 98.55 |
|
|||
|
| ^3A1 | 3 | 0.2822836 | 7.68133 | 61954.088 | 97.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1788564 | 4.86693 | 39254.439 | 90.93 |
|
|||
|
| ^1B1 | 2 | 0.2848494 | 7.75115 | 62517.219 | 91.68 |
|
|||
|
| ^1B1 | 3 | 0.4490868 | 12.22027 | 98563.170 | 91.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1616767 | 4.39945 | 35483.939 | 98.40 |
|
|||
|
| ^3B1 | 2 | 0.2729522 | 7.42741 | 59906.080 | 98.07 |
|
|||
|
| ^3B1 | 3 | 0.4063336 | 11.05690 | 89179.906 | 98.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1788564 | 4.86693 | 39254.439 | 90.93 |
|
|||
|
| ^1B2 | 2 | 0.2848494 | 7.75115 | 62517.219 | 91.68 |
|
|||
|
| ^1B2 | 3 | 0.4490868 | 12.22027 | 98563.170 | 91.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1616767 | 4.39945 | 35483.939 | 98.40 |
|
|||
|
| ^3B2 | 2 | 0.2729522 | 7.42741 | 59906.080 | 98.07 |
|
|||
|
| ^3B2 | 3 | 0.4063336 | 11.05690 | 89179.906 | 98.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4330027 | 11.78260 | 95033.104 | 89.47 |
|
|||
|
| ^1A2 | 2 | 0.6055251 | 16.47718 | 132897.404 | 1.16 |
|
|||
|
| ^1A2 | 3 | 0.7048661 | 19.18038 | 154700.216 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4338744 | 11.80632 | 95224.420 | 98.01 |
|
|||
|
| ^3A2 | 2 | 0.5875612 | 15.98835 | 128954.766 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.7098378 | 19.31567 | 155791.378 | 0.20 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8555129984
|
|||
|
2 ^1A1 -7.7501245659
|
|||
|
3 ^1A1 -7.7136116506
|
|||
|
1 ^3A1 -7.8684224710
|
|||
|
2 ^3A1 -7.7752287606
|
|||
|
3 ^3A1 -7.7140820936
|
|||
|
1 ^1B1 -7.8175093088
|
|||
|
2 ^1B1 -7.7115162819
|
|||
|
3 ^1B1 -7.5472788443
|
|||
|
1 ^3B1 -7.8346889680
|
|||
|
2 ^3B1 -7.7234135072
|
|||
|
3 ^3B1 -7.5900321418
|
|||
|
1 ^1B2 -7.8175093088
|
|||
|
2 ^1B2 -7.7115162819
|
|||
|
3 ^1B2 -7.5472788443
|
|||
|
1 ^3B2 -7.8346889680
|
|||
|
2 ^3B2 -7.7234135072
|
|||
|
3 ^3B2 -7.5900321418
|
|||
|
1 ^1A2 -7.5633630069
|
|||
|
2 ^1A2 -7.3908405618
|
|||
|
3 ^1A2 -7.2914996371
|
|||
|
1 ^3A2 -7.5624913074
|
|||
|
2 ^3A2 -7.4088045394
|
|||
|
3 ^3A2 -7.2865279396
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9617125857
|
|||
|
Total RSTAR energy: -7.9963656931
|
|||
|
Total CC3 energy: -7.9963881659
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1407890 | 3.83106 | 30899.622 | 91.49 |
|
|||
|
| ^1A1 | 2 | 0.2462467 | 6.70071 | 54044.901 | 92.94 |
|
|||
|
| ^1A1 | 3 | 0.2827442 | 7.69386 | 62055.182 | 92.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1279897 | 3.48278 | 28090.503 | 98.78 |
|
|||
|
| ^3A1 | 2 | 0.2211721 | 6.01840 | 48541.670 | 98.55 |
|
|||
|
| ^3A1 | 3 | 0.2822785 | 7.68119 | 61952.970 | 97.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1788296 | 4.86620 | 39248.556 | 90.89 |
|
|||
|
| ^1B1 | 2 | 0.2848102 | 7.75008 | 62508.609 | 91.64 |
|
|||
|
| ^1B1 | 3 | 0.4490881 | 12.22031 | 98563.452 | 91.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1616721 | 4.39932 | 35482.935 | 98.39 |
|
|||
|
| ^3B1 | 2 | 0.2729423 | 7.42714 | 59903.911 | 98.06 |
|
|||
|
| ^3B1 | 3 | 0.4063325 | 11.05687 | 89179.680 | 98.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1788296 | 4.86620 | 39248.556 | 90.89 |
|
|||
|
| ^1B2 | 2 | 0.2848102 | 7.75008 | 62508.609 | 91.64 |
|
|||
|
| ^1B2 | 3 | 0.4490881 | 12.22031 | 98563.452 | 91.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1616721 | 4.39932 | 35482.935 | 98.39 |
|
|||
|
| ^3B2 | 2 | 0.2729423 | 7.42714 | 59903.911 | 98.06 |
|
|||
|
| ^3B2 | 3 | 0.4063325 | 11.05687 | 89179.680 | 98.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4329679 | 11.78166 | 95025.471 | 89.40 |
|
|||
|
| ^1A2 | 2 | 0.6037735 | 16.42951 | 132512.968 | 1.17 |
|
|||
|
| ^1A2 | 3 | 0.7030550 | 19.13110 | 154302.729 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4338784 | 11.80643 | 95225.303 | 98.00 |
|
|||
|
| ^3A2 | 2 | 0.5858155 | 15.94085 | 128571.646 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.7080326 | 19.26655 | 155395.188 | 0.20 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8555991260
|
|||
|
2 ^1A1 -7.7501414767
|
|||
|
3 ^1A1 -7.7136439506
|
|||
|
1 ^3A1 -7.8683984161
|
|||
|
2 ^3A1 -7.7752160416
|
|||
|
3 ^3A1 -7.7141096598
|
|||
|
1 ^1B1 -7.8175585852
|
|||
|
2 ^1B1 -7.7115779835
|
|||
|
3 ^1B1 -7.5473000301
|
|||
|
1 ^3B1 -7.8347160184
|
|||
|
2 ^3B1 -7.7234458602
|
|||
|
3 ^3B1 -7.5900556444
|
|||
|
1 ^1B2 -7.8175585852
|
|||
|
2 ^1B2 -7.7115779835
|
|||
|
3 ^1B2 -7.5473000301
|
|||
|
1 ^3B2 -7.8347160184
|
|||
|
2 ^3B2 -7.7234458602
|
|||
|
3 ^3B2 -7.5900556444
|
|||
|
1 ^1A2 -7.5634202581
|
|||
|
2 ^1A2 -7.3926146506
|
|||
|
3 ^1A2 -7.2933331934
|
|||
|
1 ^3A2 -7.5625097563
|
|||
|
2 ^3A2 -7.4105726362
|
|||
|
3 ^3A2 -7.2883555853
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 176.900 27.342
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:35 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 2 minutes 57 seconds
|
|||
|
Total wall time used in DALTON: 27.40 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:35 2019
|
|||
|
Host name : nazare086.cluster
|