9173 lines
404 KiB
Plaintext
9173 lines
404 KiB
Plaintext
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
*************** Dalton - An Electronic Structure Program ***************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
This is output from DALTON release Dalton2017.alpha (2017)
|
|||
|
( Web site: http://daltonprogram.org )
|
|||
|
|
|||
|
----------------------------------------------------------------------------
|
|||
|
|
|||
|
NOTE:
|
|||
|
|
|||
|
Dalton is an experimental code for the evaluation of molecular
|
|||
|
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
|||
|
The authors accept no responsibility for the performance of
|
|||
|
the code or for the correctness of the results.
|
|||
|
|
|||
|
The code (in whole or part) is provided under a licence and
|
|||
|
is not to be reproduced for further distribution without
|
|||
|
the written permission of the authors or their representatives.
|
|||
|
|
|||
|
See the home page "http://daltonprogram.org" for further information.
|
|||
|
|
|||
|
If results obtained with this code are published,
|
|||
|
the appropriate citations would be both of:
|
|||
|
|
|||
|
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
|||
|
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
|||
|
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
|||
|
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
|||
|
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
|||
|
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
|||
|
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
|||
|
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
|||
|
P. Joergensen, J. Kauczor, S. Kirpekar,
|
|||
|
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
|
|||
|
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
|||
|
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
|||
|
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
|||
|
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
|||
|
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
|||
|
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
|
|||
|
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
|||
|
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
|
|||
|
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
|||
|
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
|||
|
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
|||
|
and H. Agren,
|
|||
|
"The Dalton quantum chemistry program system",
|
|||
|
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
|
|||
|
|
|||
|
and
|
|||
|
|
|||
|
Dalton, a Molecular Electronic Structure Program,
|
|||
|
Release Dalton2017.alpha (2017), see http://daltonprogram.org
|
|||
|
----------------------------------------------------------------------------
|
|||
|
|
|||
|
Authors in alphabetical order (major contribution(s) in parenthesis):
|
|||
|
|
|||
|
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
|
|||
|
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
|||
|
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
|||
|
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
|
|||
|
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
|
|||
|
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
|
|||
|
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
|
|||
|
Ove Christiansen, Aarhus University, Denmark (CC module)
|
|||
|
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
|||
|
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
|
|||
|
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
|||
|
Paal Dahle, University of Oslo, Norway (Parallelization)
|
|||
|
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
|||
|
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
|||
|
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
|||
|
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
|||
|
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
|||
|
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
|||
|
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
|||
|
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
|
|||
|
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
|||
|
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
|||
|
Kasper Hald, Aarhus University, Denmark (CC module)
|
|||
|
Asger Halkier, Aarhus University, Denmark (CC module)
|
|||
|
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
|
|||
|
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
|||
|
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
|||
|
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
|||
|
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
|||
|
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
|||
|
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
|
|||
|
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
|||
|
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
|||
|
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
|||
|
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
|||
|
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
|
|||
|
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
|||
|
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
|||
|
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
|||
|
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
|
|||
|
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
|
|||
|
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
|||
|
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
|||
|
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
|
|||
|
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
|||
|
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
|||
|
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
|||
|
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
|
|||
|
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
|
|||
|
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
|||
|
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
|||
|
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
|||
|
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
|||
|
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
|||
|
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
|||
|
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
|||
|
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
|||
|
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
|||
|
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
|||
|
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
|||
|
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
|
|||
|
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
|
|||
|
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
|||
|
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
|||
|
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
|||
|
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
|||
|
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
|||
|
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
|||
|
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
|||
|
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
|||
|
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
|||
|
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
|||
|
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
|||
|
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
|||
|
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
|||
|
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
|||
|
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
|||
|
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
|||
|
David P. Tew, University of Bristol, England (CCSD(R12))
|
|||
|
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
|||
|
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
|||
|
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
|||
|
--------------------------------------------------------------------------------
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:24:21 2020
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
* Work memory size : 1280000000 = 9.537 gigabytes.
|
|||
|
|
|||
|
* Directories for basis set searches:
|
|||
|
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
|
|||
|
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-pVQZ
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
AtomTypes=2 Charge=0 Cartesian
|
|||
|
Charge=1.0 Atoms=1
|
|||
|
H 0.0000000 0.0000000000 0.000
|
|||
|
Charge=17.0 Atoms=1
|
|||
|
Cl 0.00000000 0.0000000000 3.000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
*********** 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: 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-pVQZ"
|
|||
|
|
|||
|
Atomic type no. 2
|
|||
|
--------------------
|
|||
|
Nuclear charge: 17.00000
|
|||
|
Number of symmetry independent centers: 1
|
|||
|
Number of basis sets to read; 2
|
|||
|
Basis set file used for this atomic type with Z = 17 :
|
|||
|
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
|||
|
|
|||
|
|
|||
|
SYMADD: Requested addition of symmetry
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Symmetry test threshold: 5.00E-06
|
|||
|
|
|||
|
@ The molecule is centered at center of mass and rotated
|
|||
|
@ so principal axes of inertia are along coordinate axes.
|
|||
|
|
|||
|
Symmetry class found: C(oo,v)
|
|||
|
|
|||
|
Symmetry Independent Centres
|
|||
|
----------------------------
|
|||
|
17 : 0.00000000 0.00000000 0.08403986 Isotope 1
|
|||
|
1 : 0.00000000 0.00000000 -2.91596014 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
|
|||
|
---------------
|
|||
|
|
|||
|
H 1.007825
|
|||
|
Cl 34.968853
|
|||
|
|
|||
|
Total mass: 35.976678 amu
|
|||
|
Natural abundance: 75.759 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVQZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
|||
|
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 139 109
|
|||
|
----------------------------------------------------------------------
|
|||
|
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
|
|||
|
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.9159601395
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0840398605
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H z 3
|
|||
|
2 Cl z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 H x 1
|
|||
|
4 Cl x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 H y 2
|
|||
|
6 Cl y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
H Cl
|
|||
|
------ ------
|
|||
|
H : 0.000000
|
|||
|
Cl : 1.587532 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 1.587532
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.468825 0.000000 1.000000 0.000000
|
|||
|
IC 2.468825 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 204704.30 MHz ( 6.828200 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 5.666666666667 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 48 25 25 11
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H s 1
|
|||
|
2 H s 2
|
|||
|
3 H s 3
|
|||
|
4 H s 4
|
|||
|
5 H pz 7
|
|||
|
6 H pz 10
|
|||
|
7 H pz 13
|
|||
|
8 H dxx 14
|
|||
|
9 H dyy 17
|
|||
|
10 H dzz 19
|
|||
|
11 H dxx 20
|
|||
|
12 H dyy 23
|
|||
|
13 H dzz 25
|
|||
|
14 H fxxz 28
|
|||
|
15 H fyyz 33
|
|||
|
16 H fzzz 35
|
|||
|
17 Cl s 36
|
|||
|
18 Cl s 37
|
|||
|
19 Cl s 38
|
|||
|
20 Cl s 39
|
|||
|
21 Cl s 40
|
|||
|
22 Cl s 41
|
|||
|
23 Cl pz 44
|
|||
|
24 Cl pz 47
|
|||
|
25 Cl pz 50
|
|||
|
26 Cl pz 53
|
|||
|
27 Cl pz 56
|
|||
|
28 Cl dxx 57
|
|||
|
29 Cl dyy 60
|
|||
|
30 Cl dzz 62
|
|||
|
31 Cl dxx 63
|
|||
|
32 Cl dyy 66
|
|||
|
33 Cl dzz 68
|
|||
|
34 Cl dxx 69
|
|||
|
35 Cl dyy 72
|
|||
|
36 Cl dzz 74
|
|||
|
37 Cl fxxz 77
|
|||
|
38 Cl fyyz 82
|
|||
|
39 Cl fzzz 84
|
|||
|
40 Cl fxxz 87
|
|||
|
41 Cl fyyz 92
|
|||
|
42 Cl fzzz 94
|
|||
|
43 Cl g500 95
|
|||
|
44 Cl g500 98
|
|||
|
45 Cl g500 100
|
|||
|
46 Cl g500 105
|
|||
|
47 Cl g500 107
|
|||
|
48 Cl g500 109
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
49 H px 5
|
|||
|
50 H px 8
|
|||
|
51 H px 11
|
|||
|
52 H dxz 16
|
|||
|
53 H dxz 22
|
|||
|
54 H fxxx 26
|
|||
|
55 H fxyy 29
|
|||
|
56 H fxzz 31
|
|||
|
57 Cl px 42
|
|||
|
58 Cl px 45
|
|||
|
59 Cl px 48
|
|||
|
60 Cl px 51
|
|||
|
61 Cl px 54
|
|||
|
62 Cl dxz 59
|
|||
|
63 Cl dxz 65
|
|||
|
64 Cl dxz 71
|
|||
|
65 Cl fxxx 75
|
|||
|
66 Cl fxyy 78
|
|||
|
67 Cl fxzz 80
|
|||
|
68 Cl fxxx 85
|
|||
|
69 Cl fxyy 88
|
|||
|
70 Cl fxzz 90
|
|||
|
71 Cl g500 97
|
|||
|
72 Cl g500 102
|
|||
|
73 Cl g500 104
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
74 H py 6
|
|||
|
75 H py 9
|
|||
|
76 H py 12
|
|||
|
77 H dyz 18
|
|||
|
78 H dyz 24
|
|||
|
79 H fxxy 27
|
|||
|
80 H fyyy 32
|
|||
|
81 H fyzz 34
|
|||
|
82 Cl py 43
|
|||
|
83 Cl py 46
|
|||
|
84 Cl py 49
|
|||
|
85 Cl py 52
|
|||
|
86 Cl py 55
|
|||
|
87 Cl dyz 61
|
|||
|
88 Cl dyz 67
|
|||
|
89 Cl dyz 73
|
|||
|
90 Cl fxxy 76
|
|||
|
91 Cl fyyy 81
|
|||
|
92 Cl fyzz 83
|
|||
|
93 Cl fxxy 86
|
|||
|
94 Cl fyyy 91
|
|||
|
95 Cl fyzz 93
|
|||
|
96 Cl g500 99
|
|||
|
97 Cl g500 106
|
|||
|
98 Cl g500 108
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
99 H dxy 15
|
|||
|
100 H dxy 21
|
|||
|
101 H fxyz 30
|
|||
|
102 Cl dxy 58
|
|||
|
103 Cl dxy 64
|
|||
|
104 Cl dxy 70
|
|||
|
105 Cl fxyz 79
|
|||
|
106 Cl fxyz 89
|
|||
|
107 Cl g500 96
|
|||
|
108 Cl g500 101
|
|||
|
109 Cl g500 103
|
|||
|
|
|||
|
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 -1.48728251 -3.78029483 -12.60970625
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.13 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 4120169 ( 22.9% )
|
|||
|
HERMIT - Megabytes written: 47.178
|
|||
|
|
|||
|
Time used in TWOINT is 2.06 seconds
|
|||
|
Total CPU time used in HERMIT: 2.41 seconds
|
|||
|
Total wall time used in HERMIT: 0.62 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: 9 3 3 1
|
|||
|
|
|||
|
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
|
|||
|
-104.884272 -10.684478 -8.072416 -2.428069 -0.677169
|
|||
|
-0.313686 -0.222224 -0.172936 -0.020898
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 4
|
|||
|
-0.055556
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:24:21 2020
|
|||
|
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 18
|
|||
|
@ 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 109 | 48 25 25 11
|
|||
|
@ Number of basis functions 109 | 48 25 25 11
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 5 2 2 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 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.83 seconds
|
|||
|
WALL time used in FORMSUP is 0.24 seconds
|
|||
|
@ 1 -460.004376573 1.41D+00 -4.60D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.004207
|
|||
|
@ MULPOP H 0.10; Cl -0.10;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -460.066183011 2.62D-01 -6.18D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999654
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -460.070599886 7.97D-02 -4.42D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000996
|
|||
|
@ MULPOP H 0.18; Cl -0.18;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -460.071129738 2.21D-02 -5.30D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000599
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -460.071226890 6.59D-03 -9.72D-05 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000639
|
|||
|
@ MULPOP H 0.21; Cl -0.21;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -460.071236492 1.60D-03 -9.60D-06 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000646
|
|||
|
@ MULPOP H 0.21; Cl -0.21;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -460.071236884 2.93D-04 -3.92D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000648
|
|||
|
@ MULPOP H 0.21; Cl -0.21;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -460.071236898 7.42D-05 -1.35D-08 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000648
|
|||
|
@ MULPOP H 0.21; Cl -0.21;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -460.071236899 1.14D-05 -8.01D-10 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000648
|
|||
|
@ MULPOP H 0.21; Cl -0.21;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -460.071236899 1.15D-06 -1.46D-11 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000648
|
|||
|
@ MULPOP H 0.21; Cl -0.21;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -460.071236899 3.14D-07 -2.84D-13 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 11 iterations !
|
|||
|
@ Converged SCF energy, gradient: -460.071236898634 3.14D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 5 2 2 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -104.85867317 -10.57928989 -8.04591171 -1.07573003 -0.55971395
|
|||
|
0.04518503 0.23761140 0.25307587 0.36496595 0.52279277
|
|||
|
0.64729543 0.93761370 0.97881056 1.11642983 1.43454217
|
|||
|
1.47807642 1.48423827 1.50912656 2.05969066 2.18330944
|
|||
|
2.24100859 2.43275051 2.51765841 3.09881764 3.33126053
|
|||
|
|
|||
|
2 B1 -8.04458607 -0.46968069 0.30144828 0.42688977 0.73034954
|
|||
|
1.14005139 1.43597510 1.56404388 1.67617291 1.94332996
|
|||
|
2.31150834 2.71735469 3.92437542 4.02340019 4.13225028
|
|||
|
4.30015083 4.49346094 4.61928294 6.00857060 6.22584417
|
|||
|
6.93235971 8.57987180
|
|||
|
|
|||
|
3 B2 -8.04458607 -0.46968069 0.30144828 0.42688977 0.73034954
|
|||
|
1.14005139 1.43597510 1.56404388 1.67617291 1.94332996
|
|||
|
2.31150834 2.71735469 3.92437542 4.02340019 4.13225028
|
|||
|
4.30015083 4.49346094 4.61928294 6.00857060 6.22584417
|
|||
|
6.93235971 8.57987180
|
|||
|
|
|||
|
4 A2 0.52279277 1.47807642 1.50912656 2.18330944 3.94043167
|
|||
|
3.94564160 4.01819567 4.31445910 6.23867667 8.13494982
|
|||
|
8.71455053
|
|||
|
|
|||
|
E(LUMO) : 0.04518503 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.46968069 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.51486572 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 1.494 0.404
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -460.071236898634
|
|||
|
@ Nuclear repulsion: 5.666666666667
|
|||
|
@ Electronic energy: -465.737903565300
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000314165
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:24:22 2020
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :s 0.0000 0.0003 0.0004 -0.2064 -0.6114 -0.6105 -0.1398
|
|||
|
2 H :s 0.0000 0.0001 0.0001 0.0065 0.0202 -0.0224 0.2272
|
|||
|
3 H :s -0.0000 -0.0003 -0.0003 0.0544 0.0503 0.3672 -2.0807
|
|||
|
4 H :s 0.0000 -0.0002 -0.0000 0.0502 0.0867 -1.3019 1.5470
|
|||
|
5 H :pz 0.0000 0.0001 0.0002 0.0009 -0.0033 -0.0282 0.0688
|
|||
|
6 H :pz -0.0001 -0.0003 -0.0006 -0.0165 -0.0079 0.1216 -0.2605
|
|||
|
7 H :pz 0.0000 -0.0002 -0.0001 -0.0090 -0.0253 -0.0508 0.1663
|
|||
|
8 H :dxx 0.0000 -0.0000 -0.0000 -0.0002 -0.0003 -0.0033 0.0101
|
|||
|
9 H :dyy 0.0000 -0.0000 -0.0000 -0.0002 -0.0003 -0.0033 0.0101
|
|||
|
11 H :dxx 0.0000 0.0000 0.0000 -0.0011 0.0006 -0.0270 0.1288
|
|||
|
12 H :dyy 0.0000 0.0000 0.0000 -0.0011 0.0006 -0.0270 0.1288
|
|||
|
13 H :dzz -0.0000 -0.0001 -0.0001 -0.0034 -0.0032 -0.0299 0.1260
|
|||
|
14 H :fxxz 0.0000 0.0000 0.0001 0.0010 -0.0002 -0.0126 0.0267
|
|||
|
15 H :fyyz 0.0000 0.0000 0.0001 0.0010 -0.0002 -0.0126 0.0267
|
|||
|
16 H :fzzz 0.0000 0.0000 0.0001 0.0008 -0.0006 -0.0112 0.0270
|
|||
|
17 Cl :s -1.0002 0.0001 0.0000 -0.0001 0.0002 0.0002 0.0055
|
|||
|
18 Cl :s -0.0024 1.0032 -0.0015 0.0016 0.0077 0.0090 0.0956
|
|||
|
19 Cl :s -0.0064 0.0096 0.0080 -0.9606 0.2159 0.2446 0.2137
|
|||
|
20 Cl :s -0.0011 -0.0094 0.0009 -0.0192 -0.0221 -0.0781 -1.7391
|
|||
|
21 Cl :s 0.0035 0.0168 -0.0010 0.0363 0.0096 -0.3807 1.3214
|
|||
|
22 Cl :s 0.0015 -0.0008 -0.0021 0.0154 0.1362 1.5062 3.2583
|
|||
|
23 Cl :pz 0.0024 0.0050 -0.9880 -0.0022 -0.0136 0.1093 0.0686
|
|||
|
24 Cl :pz 0.0079 0.0277 0.0383 0.0265 0.7067 -0.1328 -0.0004
|
|||
|
25 Cl :pz -0.0045 -0.0175 -0.0246 -0.0090 -0.0018 -0.5164 -0.3375
|
|||
|
26 Cl :pz -0.0048 -0.0176 -0.0252 0.0178 0.0358 0.8563 0.5448
|
|||
|
27 Cl :pz -0.0018 -0.0063 -0.0080 -0.0062 -0.0348 -0.8060 -0.2280
|
|||
|
28 Cl :dxx 0.0006 -0.0030 -0.0012 0.0006 0.0082 0.0087 -0.0308
|
|||
|
29 Cl :dyy 0.0006 -0.0030 -0.0012 0.0006 0.0082 0.0087 -0.0308
|
|||
|
30 Cl :dzz 0.0006 -0.0000 0.0011 -0.0033 -0.0187 -0.0213 -0.0970
|
|||
|
31 Cl :dxx 0.0001 0.0036 0.0007 -0.0028 -0.0123 -0.0241 -0.2446
|
|||
|
32 Cl :dyy 0.0001 0.0036 0.0007 -0.0028 -0.0123 -0.0241 -0.2446
|
|||
|
33 Cl :dzz -0.0000 -0.0047 -0.0058 0.0003 0.0099 0.0093 -0.1886
|
|||
|
34 Cl :dxx 0.0001 -0.0012 -0.0002 -0.0042 -0.0057 -0.1346 -0.6202
|
|||
|
35 Cl :dyy 0.0001 -0.0012 -0.0002 -0.0042 -0.0057 -0.1346 -0.6202
|
|||
|
36 Cl :dzz 0.0001 -0.0009 -0.0001 -0.0057 -0.0337 -0.1244 -0.7678
|
|||
|
40 Cl :fxxz 0.0001 0.0006 0.0009 -0.0030 -0.0067 -0.1130 -0.0774
|
|||
|
41 Cl :fyyz 0.0001 0.0006 0.0009 -0.0030 -0.0067 -0.1130 -0.0774
|
|||
|
42 Cl :fzzz 0.0001 0.0005 0.0010 -0.0011 -0.0004 -0.1187 -0.0728
|
|||
|
43 Cl :g500 0.0000 -0.0007 -0.0002 -0.0000 0.0014 0.0019 -0.0115
|
|||
|
44 Cl :g500 0.0001 -0.0014 -0.0003 -0.0000 0.0028 0.0038 -0.0230
|
|||
|
45 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0037 -0.0285
|
|||
|
46 Cl :g500 0.0000 -0.0007 -0.0002 -0.0000 0.0014 0.0019 -0.0115
|
|||
|
47 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0037 -0.0285
|
|||
|
48 Cl :g500 0.0000 0.0001 0.0005 -0.0010 -0.0037 -0.0053 -0.0215
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 H :s -0.0372 -0.2062 0.0000 -0.2560 0.3795 0.9634 -2.2608
|
|||
|
2 H :s -0.1072 -0.0313 -0.0000 -0.1876 -0.0378 -0.0972 -1.4251
|
|||
|
3 H :s 1.0077 0.1212 -0.0000 1.8411 0.8859 1.5076 7.0801
|
|||
|
4 H :s -1.0539 2.5903 -0.0000 -0.5609 -0.2683 1.9621 0.0851
|
|||
|
5 H :pz 0.0083 0.1663 0.0000 -0.4913 0.1154 0.6407 0.2536
|
|||
|
6 H :pz -0.0145 -0.5633 -0.0000 1.8027 -0.4439 -2.3665 -0.9445
|
|||
|
7 H :pz 0.1647 0.6509 0.0000 -0.9816 0.9646 3.2970 1.4667
|
|||
|
8 H :dxx -0.0026 0.0038 0.0010 -0.0054 0.0063 0.0139 -0.0228
|
|||
|
9 H :dyy -0.0026 0.0038 -0.0010 -0.0054 0.0063 0.0139 -0.0228
|
|||
|
10 H :dzz -0.0047 0.0015 0.0000 -0.0077 -0.0024 -0.0041 -0.0339
|
|||
|
11 H :dxx -0.0549 -0.0021 -0.0068 -0.0992 0.0063 0.0100 -0.5452
|
|||
|
12 H :dyy -0.0549 -0.0021 0.0068 -0.0992 0.0063 0.0100 -0.5452
|
|||
|
13 H :dzz -0.0463 0.0417 -0.0000 -0.0653 0.0669 0.2055 -0.4455
|
|||
|
14 H :fxxz 0.0040 0.0653 0.0007 -0.1779 0.0452 0.2359 0.0919
|
|||
|
15 H :fyyz 0.0040 0.0653 -0.0007 -0.1779 0.0452 0.2359 0.0919
|
|||
|
16 H :fzzz 0.0009 0.0571 0.0000 -0.1854 0.0441 0.2425 0.0922
|
|||
|
17 Cl :s 0.0114 -0.0067 0.0000 -0.0035 0.0297 -0.0109 -0.0036
|
|||
|
18 Cl :s 0.1911 -0.1149 0.0000 -0.0652 0.5664 -0.2116 -0.0670
|
|||
|
19 Cl :s 0.2373 -0.1208 0.0000 -0.1684 2.1307 -0.8608 -0.2051
|
|||
|
20 Cl :s -3.9122 2.5671 -0.0000 1.3454 -11.1320 5.0500 1.5415
|
|||
|
21 Cl :s 1.7739 0.2318 0.0000 -1.0287 12.5962 -3.9818 -2.0848
|
|||
|
22 Cl :s 10.3563 -10.5360 0.0000 -2.3820 13.8191 -12.2943 -2.5310
|
|||
|
23 Cl :pz -0.4193 -0.9016 -0.0000 -0.5168 -0.3649 -0.1062 -0.9134
|
|||
|
24 Cl :pz -1.6621 -3.5894 -0.0000 -1.8345 -0.9372 0.0527 -2.8989
|
|||
|
25 Cl :pz 2.0846 4.0563 0.0000 2.3613 2.6356 1.5483 5.1826
|
|||
|
26 Cl :pz -3.7194 -6.6600 0.0000 -4.0350 -5.3436 -3.1443 -9.0461
|
|||
|
27 Cl :pz 1.2223 3.9412 0.0000 1.3584 0.8458 2.1965 2.2232
|
|||
|
28 Cl :dxx -0.1153 0.0584 -0.0683 0.0842 -0.2908 0.1399 0.0668
|
|||
|
29 Cl :dyy -0.1153 0.0584 0.0683 0.0842 -0.2908 0.1399 0.0668
|
|||
|
30 Cl :dzz -0.0983 0.0916 0.0000 -0.0499 -0.2719 0.0273 -0.0257
|
|||
|
31 Cl :dxx -0.5148 0.3669 -0.0531 0.1790 -1.4916 0.6721 0.1414
|
|||
|
32 Cl :dyy -0.5148 0.3669 0.0531 0.1790 -1.4916 0.6721 0.1414
|
|||
|
33 Cl :dzz -0.5444 0.3090 -0.0000 0.1652 -1.5319 0.8489 0.3473
|
|||
|
34 Cl :dxx -1.7702 1.5498 -0.4864 0.7535 -3.4203 2.3581 0.4262
|
|||
|
35 Cl :dyy -1.7702 1.5498 0.4864 0.7535 -3.4203 2.3581 0.4262
|
|||
|
36 Cl :dzz -1.8464 1.2351 -0.0000 -0.0234 -4.0230 0.7031 -0.0009
|
|||
|
37 Cl :fxxz 0.0160 0.0224 -0.0002 0.0096 0.0314 0.0329 0.0449
|
|||
|
38 Cl :fyyz 0.0160 0.0224 0.0002 0.0096 0.0314 0.0329 0.0449
|
|||
|
39 Cl :fzzz 0.0092 0.0078 -0.0000 0.0100 0.0193 0.0031 0.0269
|
|||
|
40 Cl :fxxz 0.4857 0.8600 0.0043 0.5166 0.7278 0.4711 1.2197
|
|||
|
41 Cl :fyyz 0.4857 0.8600 -0.0043 0.5166 0.7278 0.4711 1.2197
|
|||
|
42 Cl :fzzz 0.5071 0.9228 0.0000 0.5446 0.7938 0.6385 1.4165
|
|||
|
43 Cl :g500 -0.0312 0.0148 0.0084 0.0101 -0.0836 0.0326 0.0230
|
|||
|
44 Cl :g500 -0.0624 0.0297 -0.0000 0.0203 -0.1673 0.0652 0.0460
|
|||
|
45 Cl :g500 -0.0580 0.0458 0.0071 0.0289 -0.1483 0.0655 0.0061
|
|||
|
46 Cl :g500 -0.0312 0.0148 -0.0084 0.0101 -0.0836 0.0326 0.0230
|
|||
|
47 Cl :g500 -0.0580 0.0458 -0.0071 0.0289 -0.1483 0.0655 0.0061
|
|||
|
48 Cl :g500 -0.0262 0.0280 0.0000 0.0088 -0.0714 0.0165 -0.0144
|
|||
|
|
|||
|
Orbital 15
|
|||
|
1 H :s -0.3531
|
|||
|
2 H :s -0.6333
|
|||
|
3 H :s 3.0898
|
|||
|
4 H :s -0.6274
|
|||
|
5 H :pz 0.7556
|
|||
|
6 H :pz -3.0405
|
|||
|
7 H :pz 1.9814
|
|||
|
10 H :dzz -0.0113
|
|||
|
11 H :dxx -0.1702
|
|||
|
12 H :dyy -0.1702
|
|||
|
13 H :dzz -0.1825
|
|||
|
14 H :fxxz 0.2612
|
|||
|
15 H :fyyz 0.2612
|
|||
|
16 H :fzzz 0.3053
|
|||
|
18 Cl :s 0.1544
|
|||
|
19 Cl :s 0.5892
|
|||
|
20 Cl :s -3.4566
|
|||
|
21 Cl :s 3.0010
|
|||
|
22 Cl :s 5.3582
|
|||
|
23 Cl :pz 2.7846
|
|||
|
24 Cl :pz 9.1371
|
|||
|
25 Cl :pz -13.4552
|
|||
|
26 Cl :pz 23.0822
|
|||
|
27 Cl :pz -4.2089
|
|||
|
28 Cl :dxx 0.0900
|
|||
|
29 Cl :dyy 0.0900
|
|||
|
30 Cl :dzz -0.4495
|
|||
|
31 Cl :dxx -0.7618
|
|||
|
32 Cl :dyy -0.7618
|
|||
|
33 Cl :dzz 0.1761
|
|||
|
34 Cl :dxx -1.4236
|
|||
|
35 Cl :dyy -1.4236
|
|||
|
36 Cl :dzz -1.2852
|
|||
|
37 Cl :fxxz -0.0723
|
|||
|
38 Cl :fyyz -0.0723
|
|||
|
39 Cl :fzzz -0.0530
|
|||
|
40 Cl :fxxz -2.9585
|
|||
|
41 Cl :fyyz -2.9585
|
|||
|
42 Cl :fzzz -3.1052
|
|||
|
43 Cl :g500 0.0304
|
|||
|
44 Cl :g500 0.0608
|
|||
|
45 Cl :g500 -0.1180
|
|||
|
46 Cl :g500 0.0304
|
|||
|
47 Cl :g500 -0.1180
|
|||
|
48 Cl :g500 -0.1386
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :px 0.0000 -0.0043 0.0404 -0.4469 -0.6580 -0.1224 -0.5763
|
|||
|
2 H :px -0.0001 0.0071 -0.1407 1.6069 2.4117 0.4686 2.1841
|
|||
|
3 H :px -0.0001 -0.0202 0.0824 -0.9389 -1.6337 -0.1718 -0.3070
|
|||
|
4 H :dxz 0.0000 -0.0003 -0.0004 -0.0020 0.0029 0.0001 -0.0152
|
|||
|
5 H :dxz -0.0001 -0.0033 -0.0083 0.0069 -0.0153 0.0284 0.1391
|
|||
|
6 H :fxxx 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203
|
|||
|
7 H :fxyy 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203
|
|||
|
8 H :fxzz 0.0000 -0.0016 0.0147 -0.1680 -0.2502 -0.0476 -0.2246
|
|||
|
9 Cl :px -1.0015 0.0071 -1.2370 -0.1344 -0.0657 3.2875 -0.2515
|
|||
|
10 Cl :px -0.0010 -0.9514 -4.7533 -0.4533 -0.1915 10.5480 -0.8596
|
|||
|
11 Cl :px 0.0041 -0.0267 5.3660 0.5653 0.3520 -15.8764 1.0703
|
|||
|
12 Cl :px 0.0028 0.0254 -8.4845 -0.8478 -0.6580 26.1882 -1.5383
|
|||
|
13 Cl :px 0.0006 -0.0350 3.2638 0.5681 0.5884 -4.8409 0.3784
|
|||
|
14 Cl :dxz 0.0029 0.0032 -0.0040 0.1184 -0.1186 -0.0161 -0.7349
|
|||
|
15 Cl :dxz -0.0082 -0.0020 -0.0068 0.0026 -0.0725 0.0223 1.2962
|
|||
|
16 Cl :dxz 0.0001 0.0077 -0.0391 0.5236 -1.0189 -0.0122 0.9296
|
|||
|
17 Cl :fxxx -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068
|
|||
|
18 Cl :fxyy -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068
|
|||
|
19 Cl :fxzz -0.0006 -0.0005 0.0151 -0.0060 -0.0065 -0.0666 -0.0145
|
|||
|
20 Cl :fxxx -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548
|
|||
|
21 Cl :fxyy -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548
|
|||
|
22 Cl :fxzz -0.0001 -0.0078 1.1477 0.1272 0.1005 -3.6075 0.4753
|
|||
|
23 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457
|
|||
|
24 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457
|
|||
|
25 Cl :g500 0.0008 0.0005 0.0007 0.0031 0.0109 -0.0034 -0.2411
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :px 0.0000 0.6860 -2.1397 -0.1146 0.2227
|
|||
|
2 H :px -0.0000 -2.6407 8.1481 0.4250 -0.8418
|
|||
|
3 H :px 0.0000 1.1626 -1.5917 -0.1665 1.0311
|
|||
|
4 H :dxz 0.0000 0.0122 0.0144 0.0088 -0.1413
|
|||
|
5 H :dxz 0.0000 -0.0655 -0.1220 -0.0595 1.3763
|
|||
|
6 H :fxxx -0.0009 0.2545 -0.8137 -0.0447 0.0846
|
|||
|
7 H :fxyy 0.0027 0.2545 -0.8137 -0.0447 0.0846
|
|||
|
8 H :fxzz 0.0000 0.2811 -0.8025 -0.0382 0.0765
|
|||
|
9 Cl :px -0.0000 0.0433 -0.3021 1.0075 -0.3391
|
|||
|
10 Cl :px -0.0000 0.1950 -1.0317 4.6726 -1.0640
|
|||
|
11 Cl :px 0.0000 -0.3887 1.5664 -11.4179 0.6344
|
|||
|
12 Cl :px 0.0000 0.9742 -2.7346 30.8230 0.6070
|
|||
|
13 Cl :px 0.0000 -0.3869 0.6673 -2.7135 0.1293
|
|||
|
14 Cl :dxz 0.0000 -0.5688 0.1200 0.0188 0.1135
|
|||
|
15 Cl :dxz -0.0000 0.9599 -0.1473 -0.0488 -0.1084
|
|||
|
16 Cl :dxz 0.0000 0.9465 -0.1455 -0.0853 0.8469
|
|||
|
17 Cl :fxxx 0.0216 -0.0160 0.0019 -0.1836 -0.0253
|
|||
|
18 Cl :fxyy -0.0649 -0.0160 0.0019 -0.1836 -0.0253
|
|||
|
19 Cl :fxzz -0.0000 0.0382 0.0393 -0.1820 0.0458
|
|||
|
20 Cl :fxxx -0.2167 0.0043 0.4555 -4.2093 0.0373
|
|||
|
21 Cl :fxyy 0.6501 0.0043 0.4555 -4.2093 0.0373
|
|||
|
22 Cl :fxzz -0.0000 -0.6788 0.0699 -4.1558 -0.6684
|
|||
|
23 Cl :g500 0.0006 -0.1808 0.0320 0.0079 0.0244
|
|||
|
24 Cl :g500 -0.0018 -0.1808 0.0320 0.0079 0.0244
|
|||
|
25 Cl :g500 0.0000 -0.1836 0.0149 0.0093 -0.0370
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :py 0.0000 -0.0043 0.0404 -0.4469 -0.6580 -0.1224 -0.5763
|
|||
|
2 H :py -0.0001 0.0071 -0.1407 1.6069 2.4117 0.4686 2.1841
|
|||
|
3 H :py -0.0001 -0.0202 0.0824 -0.9389 -1.6337 -0.1718 -0.3070
|
|||
|
4 H :dyz 0.0000 -0.0003 -0.0004 -0.0020 0.0029 0.0001 -0.0152
|
|||
|
5 H :dyz -0.0001 -0.0033 -0.0083 0.0069 -0.0153 0.0284 0.1391
|
|||
|
6 H :fxxy 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203
|
|||
|
7 H :fyyy 0.0000 -0.0012 0.0150 -0.1670 -0.2449 -0.0469 -0.2203
|
|||
|
8 H :fyzz 0.0000 -0.0016 0.0147 -0.1680 -0.2502 -0.0476 -0.2246
|
|||
|
9 Cl :py -1.0015 0.0071 -1.2370 -0.1344 -0.0657 3.2875 -0.2515
|
|||
|
10 Cl :py -0.0010 -0.9514 -4.7533 -0.4533 -0.1915 10.5480 -0.8596
|
|||
|
11 Cl :py 0.0041 -0.0267 5.3660 0.5653 0.3520 -15.8764 1.0703
|
|||
|
12 Cl :py 0.0028 0.0254 -8.4845 -0.8478 -0.6580 26.1882 -1.5383
|
|||
|
13 Cl :py 0.0006 -0.0350 3.2638 0.5681 0.5884 -4.8409 0.3784
|
|||
|
14 Cl :dyz 0.0029 0.0032 -0.0040 0.1184 -0.1186 -0.0161 -0.7349
|
|||
|
15 Cl :dyz -0.0082 -0.0020 -0.0068 0.0026 -0.0725 0.0223 1.2962
|
|||
|
16 Cl :dyz 0.0001 0.0077 -0.0391 0.5236 -1.0189 -0.0122 0.9296
|
|||
|
17 Cl :fxxy -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068
|
|||
|
18 Cl :fyyy -0.0004 0.0008 0.0168 0.0030 0.0039 -0.0661 0.0068
|
|||
|
19 Cl :fyzz -0.0006 -0.0005 0.0151 -0.0060 -0.0065 -0.0666 -0.0145
|
|||
|
20 Cl :fxxy -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548
|
|||
|
21 Cl :fyyy -0.0003 -0.0031 1.1451 0.1114 0.0822 -3.5999 0.1548
|
|||
|
22 Cl :fyzz -0.0001 -0.0078 1.1477 0.1272 0.1005 -3.6075 0.4753
|
|||
|
23 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457
|
|||
|
24 Cl :g500 0.0008 0.0004 0.0017 -0.0013 0.0137 -0.0055 -0.2457
|
|||
|
25 Cl :g500 0.0008 0.0005 0.0007 0.0031 0.0109 -0.0034 -0.2411
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :py 0.0000 0.6860 -2.1397 -0.1146 0.2227
|
|||
|
2 H :py -0.0000 -2.6407 8.1481 0.4250 -0.8418
|
|||
|
3 H :py 0.0000 1.1626 -1.5917 -0.1665 1.0311
|
|||
|
4 H :dyz 0.0000 0.0122 0.0144 0.0088 -0.1413
|
|||
|
5 H :dyz 0.0000 -0.0655 -0.1220 -0.0595 1.3763
|
|||
|
6 H :fxxy 0.0027 0.2545 -0.8137 -0.0447 0.0846
|
|||
|
7 H :fyyy -0.0009 0.2545 -0.8137 -0.0447 0.0846
|
|||
|
8 H :fyzz 0.0000 0.2811 -0.8025 -0.0382 0.0765
|
|||
|
9 Cl :py -0.0000 0.0433 -0.3021 1.0075 -0.3391
|
|||
|
10 Cl :py -0.0000 0.1950 -1.0317 4.6726 -1.0640
|
|||
|
11 Cl :py 0.0000 -0.3887 1.5664 -11.4179 0.6344
|
|||
|
12 Cl :py 0.0000 0.9742 -2.7346 30.8230 0.6070
|
|||
|
13 Cl :py 0.0000 -0.3869 0.6673 -2.7135 0.1293
|
|||
|
14 Cl :dyz -0.0000 -0.5688 0.1200 0.0188 0.1135
|
|||
|
15 Cl :dyz 0.0000 0.9599 -0.1473 -0.0488 -0.1084
|
|||
|
16 Cl :dyz -0.0000 0.9465 -0.1455 -0.0853 0.8469
|
|||
|
17 Cl :fxxy -0.0649 -0.0160 0.0019 -0.1836 -0.0253
|
|||
|
18 Cl :fyyy 0.0216 -0.0160 0.0019 -0.1836 -0.0253
|
|||
|
19 Cl :fyzz -0.0000 0.0382 0.0393 -0.1820 0.0458
|
|||
|
20 Cl :fxxy 0.6501 0.0043 0.4555 -4.2093 0.0373
|
|||
|
21 Cl :fyyy -0.2167 0.0043 0.4555 -4.2093 0.0373
|
|||
|
22 Cl :fyzz -0.0000 -0.6788 0.0699 -4.1558 -0.6684
|
|||
|
23 Cl :g500 -0.0018 -0.1808 0.0320 0.0079 0.0244
|
|||
|
24 Cl :g500 0.0006 -0.1808 0.0320 0.0079 0.0244
|
|||
|
25 Cl :g500 -0.0000 -0.1836 0.0149 0.0093 -0.0370
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :dxy -0.0021 -0.0134 0.0364 -0.1372 0.0139 0.0000 -0.0010
|
|||
|
2 H :dxy 0.0135 0.0850 -0.2483 1.0692 -0.1917 -0.0000 0.0694
|
|||
|
3 H :fxyz -0.0014 -0.0066 -0.0004 -0.0090 0.1428 -0.0000 -0.0135
|
|||
|
4 Cl :dxy 0.1366 -0.9048 -0.1899 0.0665 -0.1135 0.0000 -0.3647
|
|||
|
5 Cl :dxy 0.1062 1.5760 0.3472 -0.1285 -0.6368 -0.0000 -2.3902
|
|||
|
6 Cl :dxy 0.9728 0.9833 0.2600 -0.2328 -0.1306 0.0000 -0.6059
|
|||
|
7 Cl :fxyz 0.0004 0.0216 -0.0947 -0.0197 -0.1492 0.0000 0.0846
|
|||
|
8 Cl :fxyz -0.0086 -0.1797 0.9571 0.4723 0.0515 -0.0000 -0.0289
|
|||
|
9 Cl :g500 -0.0168 -0.2923 -0.0636 0.0183 0.0077 -0.2887 0.4435
|
|||
|
10 Cl :g500 -0.0168 -0.2923 -0.0636 0.0183 0.0077 0.2887 0.4435
|
|||
|
11 Cl :g500 -0.0143 -0.2936 -0.0695 0.0707 0.7200 0.0000 0.2426
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 H :dxy 0.0021 0.0535 -1.2354
|
|||
|
2 H :dxy -0.1432 0.0791 0.6540
|
|||
|
3 H :fxyz 0.0342 1.0076 0.0738
|
|||
|
4 Cl :dxy 0.0177 0.0971 -0.0409
|
|||
|
5 Cl :dxy 0.0738 -0.2014 0.1385
|
|||
|
6 Cl :dxy 0.0470 -0.0351 -0.0817
|
|||
|
7 Cl :fxyz 1.2591 -0.0857 -0.0538
|
|||
|
8 Cl :fxyz -0.7255 0.1964 0.1228
|
|||
|
9 Cl :g500 -0.0295 0.0452 -0.0020
|
|||
|
10 Cl :g500 -0.0295 0.0452 -0.0020
|
|||
|
11 Cl :g500 0.0713 -0.1694 -0.0608
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 1.56 seconds
|
|||
|
Total wall time used in SIRIUS : 0.42 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:24:22 2020
|
|||
|
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 : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -460.4297324051059377
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -460.4296893002157844
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -460.4312490853841382
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -460.4314119081525405
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -460.4313671818308080
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -460.4313678470351761
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -460.4313698440545863
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -460.4313694469418010
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -460.4313693611381950
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -460.4313693886606984
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -460.4313693902391833
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -460.431369390239
|
|||
|
Final 2-norm of the CC vector function: 2.48546590D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0712368986
|
|||
|
|
|||
|
Total MP2 energy: -460.4297324051
|
|||
|
|
|||
|
Total CC2 energy: -460.4313693902
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 108415
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.239
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3734818985 10.1629594360
|
|||
|
2 0.5005295930 13.6201030626
|
|||
|
3 0.5327177289 14.4959867964
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.057887491723591
|
|||
|
@@ 1 2 -459.930839797273791
|
|||
|
@@ 1 3 -459.898651661343820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1630 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8918 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5833
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.937772 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.054546 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.037691 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.041540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9410
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6407
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.676407 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.676407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.041816 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.041816 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.046991 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.046991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196929
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034912
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3381 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6619 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1292
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 174 | | 0.681132 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.329941 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.360580 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.210520 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.360580 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.210520 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.038363 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.044703 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044703 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.040333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196304
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038272
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.239
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2324861126 6.3262689328
|
|||
|
2 0.4672050729 12.7132967433
|
|||
|
3 0.4867299266 13.2445950379
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.198883277661196
|
|||
|
@@ 1 2 -459.964164317347525
|
|||
|
@@ 1 3 -459.944639463687224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4646 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1462 % / 0.3891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6301
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.921511 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.302685 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.203758 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014907 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.016335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199464
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1396 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3306 % / 0.5297 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7346
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.658548 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.210009 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.658548 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.210009 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.021127 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.021127 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028609 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199138
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2446 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9863 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2859 % / 0.7278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8818
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.667681 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.205654 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.667681 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.205654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.020417 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.020417 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.034985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198984
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020136
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.159
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.160
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.161
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2060471017 5.6068268502
|
|||
|
2 0.4255227111 11.5790619831
|
|||
|
3 0.4666255793 12.6975279212
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.225322288520829
|
|||
|
@@ 2 2 -460.005846679093111
|
|||
|
@@ 2 3 -459.964743810913262
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5876 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6544
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.942030 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.199980 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.105741 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.049901 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.045827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195538
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042011
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7454 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7438
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.914442 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.259224 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.051773 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.083884 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.074853 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9585
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195699
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1428 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8572 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9926
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.235357 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.941064 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.040488 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.047755 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.071878 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.041630 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.055064 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196105
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039279
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.159
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.160
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.161
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1863005792 5.0694966402
|
|||
|
2 0.4090591157 11.1310647623
|
|||
|
3 0.4578079056 12.4575868129
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.245068810999612
|
|||
|
@@ 2 2 -460.022310274526319
|
|||
|
@@ 2 3 -459.973561484666106
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8835 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2265 % / 0.8900 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4109
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.947733 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.229236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.043937 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.023070 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025115 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198880
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7812 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3637 % / 0.8550 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0028
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.893454 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.335551 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024514 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.034860 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.038467 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.024173 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9564
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198777
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022080
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6979 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3944 % / 0.9076 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7063
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.299805 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.927550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.023997 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.030730 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.027826 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.026891 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198694
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022822
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.181
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.182
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.183
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2060471017 5.6068268502
|
|||
|
2 0.4255227111 11.5790619831
|
|||
|
3 0.4666255793 12.6975279212
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.225322288520829
|
|||
|
@@ 3 2 -460.005846679093111
|
|||
|
@@ 3 3 -459.964743810913262
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5876 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6544
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.942030 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.199980 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.045827 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.105741 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.049901 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195538
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042011
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7454 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7438
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.914442 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.259224 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.051773 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.074853 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.083884 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9585
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195699
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1428 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8572 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9926
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.235357 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.941064 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.047755 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.040488 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.041630 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.055064 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.071878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196105
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039279
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.181
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.182
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.183
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1863005792 5.0694966402
|
|||
|
2 0.4090591157 11.1310647623
|
|||
|
3 0.4578079056 12.4575868129
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.245068810999669
|
|||
|
@@ 3 2 -460.022310274526319
|
|||
|
@@ 3 3 -459.973561484666163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8835 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2265 % / 0.8900 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4109
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.947733 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.229236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025115 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.043937 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.023070 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198880
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7812 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3637 % / 0.8550 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0028
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.893454 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.335551 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024514 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.024173 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.034860 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.038467 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9564
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198777
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022080
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6979 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3944 % / 0.9076 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7063
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.299805 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.927550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.023997 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.027826 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.026891 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.030730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198694
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022822
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 79
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5005294322 13.6200986866
|
|||
|
2 0.5028534372 13.6833380813
|
|||
|
3 0.5489745910 14.9383585179
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.930839958088995
|
|||
|
@@ 4 2 -459.928515953024487
|
|||
|
@@ 4 3 -459.882394799215092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4596 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5404 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2197
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.674688 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.674679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.041703 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050164 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043578 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.041705 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043578 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196428
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037632
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5998 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4002 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3301
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.667266 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.667269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.041731 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.040977 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.040977 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.041731 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.040977 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.040977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9490
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196570
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036879
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8131 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5116
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.661140 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.661160 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.035794 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.035792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9364
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196787
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035704
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 79
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4867289938 13.2445696576
|
|||
|
2 0.5042978150 13.7226416014
|
|||
|
3 0.5276012831 14.3567612254
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.944640396397574
|
|||
|
@@ 4 2 -459.927071575194816
|
|||
|
@@ 4 3 -459.903768107091707
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2446 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9863 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2859 % / 0.7279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8817
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.667677 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.205665 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.667680 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.205673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.020410 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.020411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198984
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7226 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8456 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3032 % / 0.8512 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.677787 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.677786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024183 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9591
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198842
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1102 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2443 % / 0.6454 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.202951 |
|
|||
|
| 2 3 | 2 2 | 126 | | 0.656276 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.202967 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.656302 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.004269 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004049 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.004269 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004905 |
|
|||
|
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.003802 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.003978 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004048 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004904 |
|
|||
|
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.003802 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.003978 |
|
|||
|
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.003922 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008799 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | (-) 15774 | 0.003778 |
|
|||
|
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.005138 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005956 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.013002 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005661 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.005585 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004378 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006351 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.005162 |
|
|||
|
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.003922 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005955 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.013002 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005661 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006351 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.005585 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.005161 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008798 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | (-) 41326 | -0.003778 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004378 |
|
|||
|
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.005137 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | -0.004176 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.004643 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004428 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.008748 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | 0.004176 |
|
|||
|
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.003900 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.007878 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.008748 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005332 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.003899 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004135 |
|
|||
|
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | 0.003939 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004428 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.004829 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004135 |
|
|||
|
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | 0.003939 |
|
|||
|
| 1 1 3 2 | 27 35 1 2 | 164 193 | (+) 42980 | 0.003828 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.004643 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.003858 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004549 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.017437 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.016442 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007678 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008064 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004206 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007542 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008170 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004148 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004523 |
|
|||
|
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.003852 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006822 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.011430 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | -0.004068 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.005447 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004031 |
|
|||
|
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003965 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | -0.003981 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006542 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014878 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007003 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004094 |
|
|||
|
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.004269 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.003937 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005803 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007775 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005682 |
|
|||
|
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005120 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006283 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007171 |
|
|||
|
| 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | 0.004164 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010827 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004345 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006437 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005562 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.003858 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004549 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005801 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006539 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.017439 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.016445 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007676 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008063 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004205 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007541 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008168 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004147 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004523 |
|
|||
|
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.003852 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007003 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004094 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006818 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.011425 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | -0.004066 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.005445 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004030 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007774 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010825 |
|
|||
|
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.004270 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.003938 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005680 |
|
|||
|
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005119 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006282 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007170 |
|
|||
|
| 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | 0.004164 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006436 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005562 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014876 |
|
|||
|
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003964 |
|
|||
|
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004344 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | -0.003980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199108
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003773
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.4313693902391833
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -460.4402963835039486
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -460.4461543378635611
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -460.4460997924166463
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -460.4460797269175600
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -460.4460995340202771
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -460.4461016168039009
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -460.4461008149448844
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -460.4461012492909049
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -460.4461012067268371
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -460.4461011739292644
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -460.4461011752525224
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -460.446101175253
|
|||
|
Final 2-norm of the CC vector function: 4.56680588D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0712368986
|
|||
|
|
|||
|
Total RSTAR energy: -460.4313693902
|
|||
|
|
|||
|
Total CCSD energy: -460.4461011753
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 108415
|
|||
|
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 0.3713866488 10.1059447917
|
|||
|
2 0.4977111363 13.5434089562
|
|||
|
3 0.5308178694 14.4442889893
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.074714526424714
|
|||
|
@@ 1 2 -459.948390038923776
|
|||
|
@@ 1 3 -459.915283305868229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1059 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0635 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9365 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3883
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.922779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.091183 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048334 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.047393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9297
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195001
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9378 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8597
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.671753 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.671753 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.045614 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.045614 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.050400 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.050400 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195896
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7753 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 174 | | 0.707915 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.339681 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.314999 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.212114 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.314999 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.212114 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.059271 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9547
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194705
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045715
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
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 0.2310589303 6.2874333273
|
|||
|
2 0.4652312147 12.6595853293
|
|||
|
3 0.4844532040 13.1826422650
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.215042244961239
|
|||
|
@@ 1 2 -459.980869960566224
|
|||
|
@@ 1 3 -459.961647971283298
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2874 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2883 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1502 % / 0.5614 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8116
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.919753 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.304949 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.204968 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016976 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.019912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199287
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9602 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3248 % / 0.7150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7555
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.652221 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.226627 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.652221 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.226627 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.024603 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.024603 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028279 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198957
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1826 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7944 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2417 % / 0.9639 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0525
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.664628 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.212127 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.664628 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.212127 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.023729 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.023729 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035665 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198791
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021960
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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 0.2001825084 5.4472431470
|
|||
|
2 0.4245619488 11.5529183093
|
|||
|
3 0.4666656589 12.6986185423
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.245918666896614
|
|||
|
@@ 2 2 -460.021539226468064
|
|||
|
@@ 2 3 -459.979435516339947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3751 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4807
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.921563 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.211996 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.160996 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.073378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192224
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6849 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3151 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2207
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.888884 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.307401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.093113 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.073578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9480
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194612
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046109
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4392 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5608 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5745
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.275044 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.922311 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.045143 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073300 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.046422 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.051649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042712
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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 0.1827182222 4.9720157470
|
|||
|
2 0.4078564082 11.0983374254
|
|||
|
3 0.4582917184 12.4707520300
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.263382953030828
|
|||
|
@@ 2 2 -460.038244767074673
|
|||
|
@@ 2 3 -459.987809456839216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2613 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1731 % / 1.5656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5177
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.941094 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.240408 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.069186 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.035474 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198254
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0983 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5952 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2928 % / 1.1120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3775
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | 0.872876 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.376134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.028389 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.046424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198590
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023705
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4708 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6150 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2996 % / 1.0854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4381
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.332721 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.910145 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.024697 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031540 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.024545 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025928 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198610
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023537
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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 0.2001825084 5.4472431470
|
|||
|
2 0.4245619488 11.5529183093
|
|||
|
3 0.4666656589 12.6986185423
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.245918666896102
|
|||
|
@@ 3 2 -460.021539226467894
|
|||
|
@@ 3 3 -459.979435516339777
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3751 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4807
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.921563 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.211996 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.160996 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.073378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192224
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6849 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3151 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2207
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.888884 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.307401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.073578 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.093113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9480
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194612
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046109
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4392 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5608 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5745
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.275044 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.922311 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.045143 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.046422 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.051649 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073300 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042712
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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 0.1827182222 4.9720157470
|
|||
|
2 0.4078564082 11.0983374254
|
|||
|
3 0.4582917184 12.4707520300
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.263382953030543
|
|||
|
@@ 3 2 -460.038244767074502
|
|||
|
@@ 3 3 -459.987809456839102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2613 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1731 % / 1.5656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5177
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.941094 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.240408 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.069186 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.035474 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198254
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0983 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5952 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2928 % / 1.1120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3775
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | 0.872876 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.376134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.028389 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.046424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198590
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023705
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4708 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6150 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2996 % / 1.0854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4381
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.332721 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.910145 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.024697 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.024545 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025928 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198610
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023537
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
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 0.4977109365 13.5434035192
|
|||
|
2 0.4997952633 13.6001209361
|
|||
|
3 0.5443635910 14.8128868242
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.948390238732088
|
|||
|
@@ 4 2 -459.946305911948741
|
|||
|
@@ 4 3 -459.901737584269483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3817 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6183 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.669803 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.669803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.045482 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.055464 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045043 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.045482 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045043 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.055464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195327
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6001 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5414 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6291
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.661623 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.661623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.046037 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.046037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9379
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195491
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8129 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5616 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6401
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.653105 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.653101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008640 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008640 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009795 |
|
|||
|
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.010033 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010003 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009796 |
|
|||
|
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.010033 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010003 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.012774 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010501 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032794 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.015376 |
|
|||
|
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.015449 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032794 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015449 |
|
|||
|
| 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | 0.009225 |
|
|||
|
| 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | -0.009225 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | -0.016580 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.016580 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.013809 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032794 |
|
|||
|
| 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | 0.009225 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015449 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.016580 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.012774 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.013809 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010501 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032794 |
|
|||
|
| 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | 0.009225 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.015376 |
|
|||
|
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.015449 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | -0.016580 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.028276 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.009269 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.010884 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.008931 |
|
|||
|
| 1 1 3 2 | 33 12 1 1 | 170 127 | 28268 | -0.009057 |
|
|||
|
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.010283 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.028276 |
|
|||
|
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.010283 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.028276 |
|
|||
|
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.010283 |
|
|||
|
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.009269 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.009269 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.010884 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.010884 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.028276 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.009269 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.010884 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.008931 |
|
|||
|
| 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | -0.009057 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.008931 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.008931 |
|
|||
|
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.010283 |
|
|||
|
| 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | -0.009058 |
|
|||
|
| 1 1 3 2 | 33 34 2 2 | 213 192 | 42806 | 0.009058 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010477 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.010460 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.034360 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.016516 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.008503 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.018171 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.008451 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011099 |
|
|||
|
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.010477 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.025986 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011999 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.009800 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.008973 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010136 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.015611 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.008765 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020978 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011311 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014815 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.036444 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.017825 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.015611 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009115 |
|
|||
|
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.009940 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | 0.008450 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020978 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011311 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010477 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014815 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.010468 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.016516 |
|
|||
|
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.010842 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020978 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.010385 |
|
|||
|
| 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | 0.008466 |
|
|||
|
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011311 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.021192 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012899 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.015611 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.015611 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.010460 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014815 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.010468 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014815 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011311 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.034360 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.016517 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.008503 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.018172 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.008451 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011099 |
|
|||
|
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.010477 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.017825 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.015611 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009115 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.025986 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011999 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.009800 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.015611 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.015611 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.008765 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.021192 |
|
|||
|
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.009940 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | -0.008450 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.016516 |
|
|||
|
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.010842 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020978 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.010385 |
|
|||
|
| 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | -0.008467 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012899 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.015611 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.036444 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.008973 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010136 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9411
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195511
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008427
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
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 0.4844540740 13.1826659389
|
|||
|
2 0.5009568612 13.6317296237
|
|||
|
3 0.5241642001 14.2632334393
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.961647101281869
|
|||
|
@@ 4 2 -459.945144314017966
|
|||
|
@@ 4 3 -459.921936975105211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1827 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7945 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2416 % / 0.9640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0527
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.664630 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.212118 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.664629 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.212119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.023733 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.023733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198791
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6317 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6118 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2502 % / 1.1380 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4283
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.676612 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.676612 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.026703 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.026703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198607
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8642 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1930 % / 0.9428 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3295
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.209029 |
|
|||
|
| 2 3 | 2 2 | 126 | | 0.652182 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.209030 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.652191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005208 |
|
|||
|
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.004885 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004997 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005207 |
|
|||
|
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.004885 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004997 |
|
|||
|
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004440 |
|
|||
|
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004450 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005185 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009359 |
|
|||
|
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006428 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005659 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016399 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007825 |
|
|||
|
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004876 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.011925 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.004392 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005045 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007868 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.009966 |
|
|||
|
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004450 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005659 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016398 |
|
|||
|
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004876 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007825 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007868 |
|
|||
|
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004440 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005185 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.011925 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.009966 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.004392 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009359 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005045 |
|
|||
|
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006428 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.005119 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004447 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.015845 |
|
|||
|
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005526 |
|
|||
|
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004944 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.006079 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004955 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.015845 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.006157 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004944 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.006079 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004508 |
|
|||
|
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | 0.004815 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004447 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.004536 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004508 |
|
|||
|
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005526 |
|
|||
|
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | 0.004815 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.005119 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004431 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005587 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.014523 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.016553 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.006164 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008001 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006549 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008936 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005532 |
|
|||
|
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.005172 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004919 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.012190 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.005655 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004525 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | -0.004359 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007471 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.017030 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007854 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005557 |
|
|||
|
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005134 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004298 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006425 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005687 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008303 |
|
|||
|
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005612 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006177 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010841 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005205 |
|
|||
|
| 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | 0.004376 |
|
|||
|
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005611 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010748 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006523 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.007946 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004431 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005587 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006425 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007471 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005611 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.014523 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.016553 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.006164 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008001 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006549 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008936 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005532 |
|
|||
|
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.005172 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007854 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005557 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004919 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.012190 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.005655 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004525 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005687 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010748 |
|
|||
|
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005134 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004298 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008303 |
|
|||
|
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005612 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006177 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010841 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005205 |
|
|||
|
| 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | 0.004376 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006523 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.007946 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.017030 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | -0.004359 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198861
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004263
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.4461011752525224
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -460.4579967027485736
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -460.4583818689857253
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -460.4586772471392351
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -460.4587010200630175
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -460.4586920730652650
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -460.4586925957625567
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -460.4586931752672285
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -460.4586929781503386
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -460.4586929646876001
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -460.4586929501716668
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -460.4586929491281353
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -460.458692949128
|
|||
|
Final 2-norm of the CC vector function: 1.27376345D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0712368986
|
|||
|
|
|||
|
Total RSTAR energy: -460.4461011753
|
|||
|
|
|||
|
Total CC3 energy: -460.4586929491
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 108415
|
|||
|
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= 0.530818
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3671749072 9.9913374730
|
|||
|
2 0.4952947787 13.4776565207
|
|||
|
3 0.5276093704 14.3569812911
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.091518041892755
|
|||
|
@@ 1 2 -459.963398170418657
|
|||
|
@@ 1 3 -459.931083578714833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9248
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.920086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.109677 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.053342 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056507 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9299
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193808
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7977 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2023 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2687
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.667646 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.667646 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.058269 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.058269 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057473 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057473 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194728
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3570 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0010 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9990 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6453
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 174 | | 0.709452 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.336090 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.302219 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.208667 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.302219 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.208667 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.076146 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.066269 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.057862 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.057862 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9502
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192874
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052911
|
|||
|
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= 0.527609
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.367182 9.991529
|
|||
|
2 0.495294 13.477646
|
|||
|
3 0.527616 14.357166
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.931076787064512
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9248
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.920085 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.109678 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.053343 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056507 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9299
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193808
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7977 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2023 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2687
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.667646 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.667646 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.058269 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.058269 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057473 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057473 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194728
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3572 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0030 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9970 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6458
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 174 | | 0.709458 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.336076 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.302239 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.208672 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.302239 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.208672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.076141 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.066255 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.057843 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.057843 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9502
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052904
|
|||
|
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= 0.495294
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.367277 9.994115
|
|||
|
2 0.495336 13.478768
|
|||
|
|
|||
|
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.963357325410414
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9202 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9304
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.920121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.109438 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.053236 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9298
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193825
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8191 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2781
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.667756 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.667756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.058003 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.058003 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057355 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057355 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9514
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194750
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045523
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.367277
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.367628 10.003665
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.367628
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.367627 10.003646
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -460.091065715948787
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0036 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9770 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9501
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.920272 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.108578 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.052807 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9299
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193883
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049084
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
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= 0.484453
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2321198385 6.3163021074
|
|||
|
2 0.4641179718 12.6292924506
|
|||
|
3 0.4827188099 13.1354470004
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.226573110658137
|
|||
|
@@ 1 2 -459.994574977282753
|
|||
|
@@ 1 3 -459.975974139272410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3163 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1598 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1797 % / 0.6605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8640
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.919864 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.303773 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.204036 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019349 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199158
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6624 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4336 % / 0.9040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5884
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.651670 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.225817 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.651670 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.225817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.030594 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.030594 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033787 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198658
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023131
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1354 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4373 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3198 % / 1.2430 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9366
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.664662 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.208218 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.664662 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.208218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.029872 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.029872 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042495 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025002
|
|||
|
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= 0.482719
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232120 6.316299
|
|||
|
2 0.464116 12.629235
|
|||
|
3 0.482716 13.135383
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.975976480442682
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3163 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1598 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1797 % / 0.6605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8640
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.919864 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.303773 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.204036 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019349 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199158
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6624 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4336 % / 0.9040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5884
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.651670 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.225817 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.651670 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.225817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.030594 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.030594 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033787 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198658
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023131
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1354 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4373 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3198 % / 1.2430 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9366
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.664662 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.208218 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.664662 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.208218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.029872 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.029872 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042495 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025002
|
|||
|
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= 0.464116
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232118 6.316264
|
|||
|
2 0.464128 12.629562
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.994565080138614
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3163 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1598 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1797 % / 0.6605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8640
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.919863 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.303774 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.204036 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019349 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199158
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6296 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6648 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4325 % / 0.9026 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5963
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.651675 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.225831 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.651675 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.225831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.030553 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.030553 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033731 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198660
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023110
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.232118
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232311 6.321508
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.232311
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232311 6.321508
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -460.226381799963690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3215 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1709 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1769 % / 0.6522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9370
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.919884 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.303830 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.204051 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019112 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.021975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199169
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018211
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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= 0.466666
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1936767869 5.2702134610
|
|||
|
2 0.4210524588 11.4574202280
|
|||
|
3 0.4635898238 12.6149208116
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.265016162225550
|
|||
|
@@ 2 2 -460.037640490363685
|
|||
|
@@ 2 3 -459.995103125315950
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2702 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9816 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.0184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9969
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.908083 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.215010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.197317 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.085867 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.063669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9598
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9944 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0056 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | -0.202813 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.882905 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.294385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055127 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.120413 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.053080 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.087325 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6149 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9688
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.264051 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.919501 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.054805 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.057791 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.085145 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.059599 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062973 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193939
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048866
|
|||
|
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= 0.463590
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.193685 5.270449
|
|||
|
2 0.421052 11.457405
|
|||
|
3 0.463589 12.614907
|
|||
|
|
|||
|
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 -459.995103623715465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9817 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.0183 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9969
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.908087 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.214994 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.197317 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.085866 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.063670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9598
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063303
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9943 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | -0.202795 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.882917 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.294360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055128 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.120416 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.053081 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.087326 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6149 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0305 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9688
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.264005 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.919517 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.054805 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.057791 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.085147 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.059593 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062974 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193939
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048865
|
|||
|
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= 0.421052
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.193828 5.274316
|
|||
|
2 0.421107 11.458893
|
|||
|
|
|||
|
Converged root to diff. -0.000055 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -460.037586362505238
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0314 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0052
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.908385 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.214887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.196573 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.085644 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.063529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189770
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0329 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | -0.202654 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.883167 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.294344 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054846 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.119785 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.052916 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.086972 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192907
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052791
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.193828
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.194530 5.293417
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.194530
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.194528 5.293370
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -460.264165160881134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2496 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7504 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0424
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.909693 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.214400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.193268 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.084668 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.062874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9602
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062451
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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= 0.458292
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1783067364 4.8519731114
|
|||
|
2 0.4054156826 11.0319219046
|
|||
|
3 0.4555434308 12.3959673201
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.280386212727706
|
|||
|
@@ 2 2 -460.053277266506257
|
|||
|
@@ 2 3 -460.003149518319731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8520 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7141 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2166 % / 2.0694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5381
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.937554 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.243356 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.085749 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.041626 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030256 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197701
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030238
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0319 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0767 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4255 % / 1.4978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1410
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | -0.203042 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.872951 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.368304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.038536 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.060382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198067
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0625 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4304 % / 1.5072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.329111 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.909979 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.042003 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.028489 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.037107 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.030977 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030158 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031533 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027839
|
|||
|
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= 0.455543
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178306 4.851957
|
|||
|
2 0.405410 11.031758
|
|||
|
3 0.455537 12.395798
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -460.003155745761205
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8520 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7141 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2166 % / 2.0694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5381
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.937558 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.243343 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.085749 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.041626 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030256 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197701
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030238
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0318 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0767 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4255 % / 1.4978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1410
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | -0.203029 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.872974 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.368252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.038537 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.060384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198067
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027737
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3958 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0625 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4303 % / 1.5071 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.329048 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.910006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.042003 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.028489 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.037108 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.030974 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030154 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031534 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027839
|
|||
|
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= 0.405410
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178438 4.855551
|
|||
|
2 0.405459 11.033087
|
|||
|
|
|||
|
Converged root to diff. -0.000049 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -460.053234443559063
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7281 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2154 % / 2.0566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5586
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.937672 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.243202 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.085331 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.041503 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030174 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197715
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0331 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0910 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4214 % / 1.4876 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1682
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | -0.202808 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.873115 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.368194 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.038221 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.060017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198082
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027633
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.178438
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178972 4.870078
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.178972
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178972 4.870077
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -460.279720889309658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7801 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2110 % / 2.0088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6369
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.938096 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.242679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.083759 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.041012 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.029860 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030146 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197768
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029798
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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= 0.466666
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1936767869 5.2702134610
|
|||
|
2 0.4210524588 11.4574202280
|
|||
|
3 0.4635898238 12.6149208116
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.265016162225038
|
|||
|
@@ 3 2 -460.037640490363458
|
|||
|
@@ 3 3 -459.995103125315666
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2702 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9816 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.0184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9969
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.908083 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.215010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.197317 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.085867 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.063669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9598
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9944 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0056 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | -0.202813 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.882905 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.294385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055127 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.087325 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.120413 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.053080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6149 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0304 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9696 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9688
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.264051 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.919501 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.057791 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.054805 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.059599 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062973 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.085145 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193939
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048866
|
|||
|
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= 0.463590
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.193685 5.270449
|
|||
|
2 0.421052 11.457405
|
|||
|
3 0.463589 12.614907
|
|||
|
|
|||
|
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 -459.995103623715124
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9817 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.0183 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9969
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.908087 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.214994 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.197317 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.085866 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.063670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9598
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063303
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9943 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | -0.202795 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.882917 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.294360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055128 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.087326 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.120416 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.053081 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6149 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0305 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9688
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.264005 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.919517 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.057791 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.054805 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.059593 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062974 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.085147 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193939
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048865
|
|||
|
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= 0.421052
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.193828 5.274316
|
|||
|
2 0.421107 11.458893
|
|||
|
|
|||
|
Converged root to diff. -0.000055 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -460.037586362504840
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0314 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0052
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.908385 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.214887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.196573 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.085644 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.063529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189770
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0329 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | -0.202654 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.883167 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.294344 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054846 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.086972 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.119785 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.052916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192907
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052791
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.193828
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.194530 5.293417
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.194530
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.194528 5.293370
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -460.264165160880680
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2496 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7504 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0424
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.909693 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.214400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.193268 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.084668 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.062874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9602
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062451
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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= 0.458292
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1783067364 4.8519731114
|
|||
|
2 0.4054156826 11.0319219046
|
|||
|
3 0.4555434308 12.3959673201
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.280386212727194
|
|||
|
@@ 3 2 -460.053277266505972
|
|||
|
@@ 3 3 -460.003149518319390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8520 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7141 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2166 % / 2.0694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5381
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.937554 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.243356 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030875 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.085749 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.041626 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197701
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030238
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0319 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0767 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4255 % / 1.4978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1410
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | -0.203042 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.872951 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.368304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.038536 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.060382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198067
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0625 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4304 % / 1.5072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.329111 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.909979 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.028489 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.042003 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.030977 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030158 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031533 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.037107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027839
|
|||
|
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= 0.455543
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178306 4.851957
|
|||
|
2 0.405410 11.031758
|
|||
|
3 0.455537 12.395798
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -460.003155745760807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8520 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7141 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2166 % / 2.0694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5381
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.937558 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.243343 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030876 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.085749 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.041626 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197701
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030238
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0318 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0767 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4255 % / 1.4978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1410
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | -0.203029 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.872974 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.368252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.038537 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.060384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198067
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027737
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3958 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0625 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4303 % / 1.5071 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.329048 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.910006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.028489 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.042003 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.030974 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030154 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031534 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.037108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027839
|
|||
|
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= 0.405410
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178438 4.855551
|
|||
|
2 0.405459 11.033087
|
|||
|
|
|||
|
Converged root to diff. -0.000049 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -460.053234443558551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7281 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2154 % / 2.0566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5586
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.937672 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.243202 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030715 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.085331 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.041503 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030174 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197715
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0331 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0910 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4214 % / 1.4876 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1682
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | -0.202808 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.873115 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.368194 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.038221 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.060017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198082
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027633
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.178438
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178972 4.870078
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.178972
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178972 4.870077
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -460.279720889309147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7801 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2110 % / 2.0088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6369
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.938096 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.242679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030146 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.083759 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.041012 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.029860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197768
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029798
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
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= 0.544364
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4952788159 13.4772221495
|
|||
|
2 0.4973925545 13.5347399043
|
|||
|
3 0.5424682570 14.7613121640
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.963414133266497
|
|||
|
@@ 4 2 -459.961300394605928
|
|||
|
@@ 4 3 -459.916224692087724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4772 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0656 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9813
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.665057 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.665057 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.058140 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061644 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052966 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.058140 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052966 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061644 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9511
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193975
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2668 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7332 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0549
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.656904 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.656904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.058621 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049817 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049817 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.058621 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049817 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049817 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9380
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194182
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047888
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4228 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5772 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1146
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.648507 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.648503 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010228 |
|
|||
|
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.010400 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010196 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010228 |
|
|||
|
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.010400 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010196 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.014483 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.011933 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035296 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.016184 |
|
|||
|
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.015902 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035296 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015902 |
|
|||
|
| 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | 0.009506 |
|
|||
|
| 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | -0.009506 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | -0.017252 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017252 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.013367 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035296 |
|
|||
|
| 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | 0.009506 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015902 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017252 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.014483 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.013367 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.011933 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035296 |
|
|||
|
| 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | 0.009506 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.016184 |
|
|||
|
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.015902 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | -0.017252 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.037426 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010963 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013428 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.009775 |
|
|||
|
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.011180 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.037426 |
|
|||
|
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.011180 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.037426 |
|
|||
|
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.011180 |
|
|||
|
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010963 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010963 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013428 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013428 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.037426 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010963 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013428 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.009775 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.009775 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.009775 |
|
|||
|
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.011180 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010745 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.012489 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.045250 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.020986 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009832 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021486 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.012121 |
|
|||
|
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.010745 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.029396 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.013456 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.010767 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.010460 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010893 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016120 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022681 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011787 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.017593 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.042448 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009482 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018815 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016120 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009607 |
|
|||
|
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.010501 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022681 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011787 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010745 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.017593 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.012609 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.017945 |
|
|||
|
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011856 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022681 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.011097 |
|
|||
|
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011787 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.026021 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009482 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013908 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016120 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016120 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.012489 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.017594 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.012610 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.017594 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011787 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.045250 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.020986 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009832 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021486 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.012121 |
|
|||
|
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.010745 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018815 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016120 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009607 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.029397 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.013456 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.010767 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016120 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016120 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.026021 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009482 |
|
|||
|
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.010501 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.017945 |
|
|||
|
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011856 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022681 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.011097 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013908 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016120 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.042448 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009482 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.010460 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9395
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194343
|
|||
|
|
|||
|
Printed all double excitations greater than 0.009446
|
|||
|
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= 0.542468
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.495279 13.477238
|
|||
|
2 0.497393 13.534745
|
|||
|
3 0.542469 14.761330
|
|||
|
|
|||
|
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 -459.916224050951996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4772 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0656 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9813
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.665057 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.665057 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.058140 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061644 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052966 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.058140 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052966 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061644 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9511
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193975
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2668 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7332 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0549
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.656904 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.656904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.058621 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049817 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049817 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.058621 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049817 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049817 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9380
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194182
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047888
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4228 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5772 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1146
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.648507 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.648503 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010228 |
|
|||
|
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.010400 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010196 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010228 |
|
|||
|
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.010400 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010196 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.014483 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.011933 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035296 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.016184 |
|
|||
|
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.015902 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035296 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015902 |
|
|||
|
| 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | 0.009506 |
|
|||
|
| 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | -0.009506 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | -0.017252 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017252 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.013367 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035296 |
|
|||
|
| 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | 0.009506 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015902 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017252 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.014483 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.013367 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.011933 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035296 |
|
|||
|
| 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | 0.009506 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.016184 |
|
|||
|
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.015902 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | -0.017252 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.037426 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010963 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013428 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.009775 |
|
|||
|
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.011180 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.037426 |
|
|||
|
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.011180 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.037426 |
|
|||
|
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.011180 |
|
|||
|
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010963 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010963 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013428 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013428 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.037426 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010963 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013428 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.009775 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.009775 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.009775 |
|
|||
|
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.011180 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010745 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.012489 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.045250 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.020986 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009832 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021486 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.012121 |
|
|||
|
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.010745 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.029396 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.013456 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.010767 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.010460 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010893 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016120 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022681 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011787 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.017593 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.042448 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009482 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018815 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016120 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009607 |
|
|||
|
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.010501 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022681 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011787 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010745 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.017593 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.012609 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.017945 |
|
|||
|
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011856 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022681 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.011097 |
|
|||
|
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011787 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.026021 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009482 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013908 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016120 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016120 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.012489 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.017594 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.012610 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.017594 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011787 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.045250 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.020986 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009832 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021486 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.012121 |
|
|||
|
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.010745 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018815 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016120 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009607 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.029397 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.013456 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.010767 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016120 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016120 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.026021 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009482 |
|
|||
|
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.010501 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.017945 |
|
|||
|
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011856 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022681 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.011097 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013908 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016120 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.042448 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009482 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.010460 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9395
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194343
|
|||
|
|
|||
|
Printed all double excitations greater than 0.009446
|
|||
|
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= 0.497393
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.495334 13.478720
|
|||
|
2 0.497437 13.535945
|
|||
|
|
|||
|
Converged root to diff. -0.000044 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.961256116285711
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4787 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0997 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9003 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9935
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.665231 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.665231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.057810 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061495 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052796 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.057810 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052796 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061495 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194010
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5359 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2954 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0657
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.657009 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.657009 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.058316 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049631 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049631 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.058316 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049631 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9381
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194212
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047769
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.495334
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.495335 13.478739
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.963358398763887
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4787 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0997 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9003 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9935
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.665231 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.665231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.057810 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061495 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052796 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.057810 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052796 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061495 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194010
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048581
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
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= 0.524164
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4826880112 13.1346089250
|
|||
|
2 0.4988085087 13.5732699772
|
|||
|
3 0.5229069381 14.2290215992
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.976004937976313
|
|||
|
@@ 4 2 -459.959884440437065
|
|||
|
@@ 4 3 -459.935786011010237
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4302 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3215 % / 1.2483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9185
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.664633 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.208226 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.664633 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.208226 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.029990 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029990 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198424
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025058
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1033 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3400 % / 1.5567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1918
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.675340 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.675340 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.030026 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030137 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.030026 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030137 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198094
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2290 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5371 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2530 % / 1.2099 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2072
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.210623 |
|
|||
|
| 2 3 | 2 2 | 126 | | 0.650908 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.210623 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.650908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005394 |
|
|||
|
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.005104 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005112 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005394 |
|
|||
|
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.005104 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005112 |
|
|||
|
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.005004 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005603 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.010178 |
|
|||
|
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006638 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.006094 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017721 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008097 |
|
|||
|
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.005069 |
|
|||
|
| 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | 0.005357 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.014982 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005370 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005372 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008178 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.011194 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.006094 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017721 |
|
|||
|
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.005069 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008097 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008178 |
|
|||
|
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.005004 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005603 |
|
|||
|
| 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | -0.005357 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.014982 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.011194 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005370 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.010178 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005373 |
|
|||
|
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006638 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.005365 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.021763 |
|
|||
|
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.006204 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005279 |
|
|||
|
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005878 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007668 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005082 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.021763 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005279 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.007421 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005878 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007668 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004977 |
|
|||
|
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | 0.004858 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005043 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004977 |
|
|||
|
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.006204 |
|
|||
|
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | 0.004858 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.005365 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.005370 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006581 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.018324 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.021624 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007559 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.010093 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007577 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010532 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.006048 |
|
|||
|
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.005326 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006642 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013768 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.006361 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004966 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008901 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019906 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008354 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005811 |
|
|||
|
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005377 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007622 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006995 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009108 |
|
|||
|
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.006153 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006648 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011828 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005590 |
|
|||
|
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005887 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.013154 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.007023 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008244 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.005370 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006581 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007622 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008901 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005887 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.018324 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.021624 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007559 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.010093 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007577 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010532 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.006048 |
|
|||
|
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.005326 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008354 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005811 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006642 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013768 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.006361 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004966 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006994 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.013154 |
|
|||
|
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005377 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009108 |
|
|||
|
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.006153 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006648 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011828 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005590 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.007023 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008244 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019907 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198532
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004838
|
|||
|
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= 0.522907
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.482686 13.134560
|
|||
|
2 0.498807 13.573216
|
|||
|
3 0.522906 14.228991
|
|||
|
|
|||
|
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 -459.935787143198695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4302 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3215 % / 1.2483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9185
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.664632 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.208230 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.664632 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.208230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.029990 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029990 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198424
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025058
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1033 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3400 % / 1.5567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1918
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.675340 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.675340 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.030026 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030137 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.030026 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030137 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198094
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2290 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5371 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2530 % / 1.2099 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2072
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.210624 |
|
|||
|
| 2 3 | 2 2 | 126 | | 0.650908 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.210624 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.650907 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005394 |
|
|||
|
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.005104 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005112 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005394 |
|
|||
|
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.005104 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005112 |
|
|||
|
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.005004 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005603 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.010178 |
|
|||
|
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006638 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.006094 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017721 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008097 |
|
|||
|
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.005069 |
|
|||
|
| 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | 0.005357 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.014982 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005370 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005372 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008178 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.011194 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.006094 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017721 |
|
|||
|
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.005068 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008097 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008178 |
|
|||
|
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.005004 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005603 |
|
|||
|
| 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | -0.005357 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.014982 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.011194 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005370 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.010178 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005372 |
|
|||
|
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006638 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.005365 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.021763 |
|
|||
|
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.006204 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005279 |
|
|||
|
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005878 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007668 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005082 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.021763 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005279 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.007421 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005878 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007668 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004977 |
|
|||
|
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | 0.004858 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005043 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004977 |
|
|||
|
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.006204 |
|
|||
|
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | 0.004858 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.005365 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.005370 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006581 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.018324 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.021624 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007559 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.010093 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007577 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010532 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.006048 |
|
|||
|
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.005326 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006642 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013768 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.006361 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004966 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008901 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019906 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008354 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005811 |
|
|||
|
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005377 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007622 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006995 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009108 |
|
|||
|
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.006153 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006648 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011828 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005590 |
|
|||
|
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005887 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.013154 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.007023 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008244 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.005370 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006581 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007622 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008901 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005887 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.018324 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.021624 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007559 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.010093 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007577 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010532 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.006048 |
|
|||
|
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.005326 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008354 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005811 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006642 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013768 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.006361 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004966 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006994 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.013154 |
|
|||
|
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005377 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009108 |
|
|||
|
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.006153 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006648 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011828 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005590 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.007023 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008244 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198532
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004838
|
|||
|
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= 0.498807
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.482706 13.135088
|
|||
|
2 0.498839 13.574088
|
|||
|
|
|||
|
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.959854368854451
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4340 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3205 % / 1.2454 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9283
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.664643 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.208249 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.664643 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.208249 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.029937 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029937 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198428
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025028
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1168 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3387 % / 1.5445 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2181
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.675393 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.675393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.029943 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030089 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029943 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030089 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198108
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027446
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.482706
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.482723 13.135572
|
|||
|
|
|||
|
Converged root to diff. -0.000018 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.975969553325115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1356 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3197 % / 1.2429 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9371
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.664655 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.208252 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.664655 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.208252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.029876 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025001
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0712368986
|
|||
|
Total MP2 energy: -460.4297324051
|
|||
|
Total CC2 energy: -460.4313693902
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3734819 | 10.16296 | 81969.801 | 96.89 |
|
|||
|
| ^1A1 | 2 | 0.5005296 | 13.62010 | 109853.547 | 96.95 |
|
|||
|
| ^1A1 | 3 | 0.5327177 | 14.49599 | 116918.026 | 96.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2324861 | 6.32627 | 51024.803 | 99.46 |
|
|||
|
| ^3A1 | 2 | 0.4672051 | 12.71330 | 102539.660 | 99.14 |
|
|||
|
| ^3A1 | 3 | 0.4867299 | 13.24460 | 106824.870 | 98.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2060471 | 5.60683 | 45222.111 | 95.59 |
|
|||
|
| ^1B1 | 2 | 0.4255227 | 11.57906 | 93391.439 | 95.75 |
|
|||
|
| ^1B1 | 3 | 0.4666256 | 12.69753 | 102412.476 | 96.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1863006 | 5.06950 | 40888.251 | 98.88 |
|
|||
|
| ^3B1 | 2 | 0.4090591 | 11.13106 | 89778.098 | 98.78 |
|
|||
|
| ^3B1 | 3 | 0.4578079 | 12.45759 | 100477.220 | 98.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2060471 | 5.60683 | 45222.111 | 95.59 |
|
|||
|
| ^1B2 | 2 | 0.4255227 | 11.57906 | 93391.439 | 95.75 |
|
|||
|
| ^1B2 | 3 | 0.4666256 | 12.69753 | 102412.476 | 96.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1863006 | 5.06950 | 40888.251 | 98.88 |
|
|||
|
| ^3B2 | 2 | 0.4090591 | 11.13106 | 89778.098 | 98.78 |
|
|||
|
| ^3B2 | 3 | 0.4578079 | 12.45759 | 100477.220 | 98.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5005294 | 13.62010 | 109853.512 | 96.46 |
|
|||
|
| ^1A2 | 2 | 0.5028534 | 13.68334 | 110363.572 | 96.60 |
|
|||
|
| ^1A2 | 3 | 0.5489746 | 14.93836 | 120485.995 | 96.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4867290 | 13.24457 | 106824.666 | 98.99 |
|
|||
|
| ^3A2 | 2 | 0.5042978 | 13.72264 | 110680.576 | 98.85 |
|
|||
|
| ^3A2 | 3 | 0.5276013 | 14.35676 | 115795.096 | 99.11 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0578874917
|
|||
|
2 ^1A1 -459.9308397973
|
|||
|
3 ^1A1 -459.8986516613
|
|||
|
1 ^3A1 -460.1988832777
|
|||
|
2 ^3A1 -459.9641643173
|
|||
|
3 ^3A1 -459.9446394637
|
|||
|
1 ^1B1 -460.2253222885
|
|||
|
2 ^1B1 -460.0058466791
|
|||
|
3 ^1B1 -459.9647438109
|
|||
|
1 ^3B1 -460.2450688110
|
|||
|
2 ^3B1 -460.0223102745
|
|||
|
3 ^3B1 -459.9735614847
|
|||
|
1 ^1B2 -460.2253222885
|
|||
|
2 ^1B2 -460.0058466791
|
|||
|
3 ^1B2 -459.9647438109
|
|||
|
1 ^3B2 -460.2450688110
|
|||
|
2 ^3B2 -460.0223102745
|
|||
|
3 ^3B2 -459.9735614847
|
|||
|
1 ^1A2 -459.9308399581
|
|||
|
2 ^1A2 -459.9285159530
|
|||
|
3 ^1A2 -459.8823947992
|
|||
|
1 ^3A2 -459.9446403964
|
|||
|
2 ^3A2 -459.9270715752
|
|||
|
3 ^3A2 -459.9037681071
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0712368986
|
|||
|
Total RSTAR energy: -460.4313693902
|
|||
|
Total CCSD energy: -460.4461011753
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3713866 | 10.10594 | 81509.947 | 95.06 |
|
|||
|
| ^1A1 | 2 | 0.4977111 | 13.54341 | 109234.967 | 95.94 |
|
|||
|
| ^1A1 | 3 | 0.5308179 | 14.44429 | 116501.055 | 94.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2310589 | 6.28743 | 50711.573 | 99.29 |
|
|||
|
| ^3A1 | 2 | 0.4652312 | 12.65959 | 102106.448 | 98.96 |
|
|||
|
| ^3A1 | 3 | 0.4844532 | 13.18264 | 106325.187 | 98.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2001825 | 5.44724 | 43934.982 | 92.38 |
|
|||
|
| ^1B1 | 2 | 0.4245619 | 11.55292 | 93180.576 | 94.68 |
|
|||
|
| ^1B1 | 3 | 0.4666657 | 12.69862 | 102421.273 | 95.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1827182 | 4.97202 | 40102.014 | 98.26 |
|
|||
|
| ^3B1 | 2 | 0.4078564 | 11.09834 | 89514.134 | 98.60 |
|
|||
|
| ^3B1 | 3 | 0.4582917 | 12.47075 | 100583.405 | 98.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2001825 | 5.44724 | 43934.982 | 92.38 |
|
|||
|
| ^1B2 | 2 | 0.4245619 | 11.55292 | 93180.576 | 94.68 |
|
|||
|
| ^1B2 | 3 | 0.4666657 | 12.69862 | 102421.273 | 95.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1827182 | 4.97202 | 40102.014 | 98.26 |
|
|||
|
| ^3B2 | 2 | 0.4078564 | 11.09834 | 89514.134 | 98.60 |
|
|||
|
| ^3B2 | 3 | 0.4582917 | 12.47075 | 100583.405 | 98.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4977109 | 13.54340 | 109234.923 | 95.38 |
|
|||
|
| ^1A2 | 2 | 0.4997953 | 13.60012 | 109692.380 | 95.54 |
|
|||
|
| ^1A2 | 3 | 0.5443636 | 14.81289 | 119473.997 | 95.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4844541 | 13.18267 | 106325.378 | 98.79 |
|
|||
|
| ^3A2 | 2 | 0.5009569 | 13.63173 | 109947.321 | 98.61 |
|
|||
|
| ^3A2 | 3 | 0.5241642 | 14.26323 | 115040.744 | 98.86 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0747145264
|
|||
|
2 ^1A1 -459.9483900389
|
|||
|
3 ^1A1 -459.9152833059
|
|||
|
1 ^3A1 -460.2150422450
|
|||
|
2 ^3A1 -459.9808699606
|
|||
|
3 ^3A1 -459.9616479713
|
|||
|
1 ^1B1 -460.2459186669
|
|||
|
2 ^1B1 -460.0215392265
|
|||
|
3 ^1B1 -459.9794355163
|
|||
|
1 ^3B1 -460.2633829530
|
|||
|
2 ^3B1 -460.0382447671
|
|||
|
3 ^3B1 -459.9878094568
|
|||
|
1 ^1B2 -460.2459186669
|
|||
|
2 ^1B2 -460.0215392265
|
|||
|
3 ^1B2 -459.9794355163
|
|||
|
1 ^3B2 -460.2633829530
|
|||
|
2 ^3B2 -460.0382447671
|
|||
|
3 ^3B2 -459.9878094568
|
|||
|
1 ^1A2 -459.9483902387
|
|||
|
2 ^1A2 -459.9463059119
|
|||
|
3 ^1A2 -459.9017375843
|
|||
|
1 ^3A2 -459.9616471013
|
|||
|
2 ^3A2 -459.9451443140
|
|||
|
3 ^3A2 -459.9219369751
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0712368986
|
|||
|
Total RSTAR energy: -460.4461011753
|
|||
|
Total CC3 energy: -460.4586929491
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3676272 | 10.00365 | 80684.851 | 93.98 |
|
|||
|
| ^1A1 | 2 | 0.4953356 | 13.47877 | 108713.602 | 94.82 |
|
|||
|
| ^1A1 | 3 | 0.5276162 | 14.35717 | 115798.362 | 93.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2323111 | 6.32151 | 50986.403 | 99.17 |
|
|||
|
| ^3A1 | 2 | 0.4641279 | 12.62956 | 101864.292 | 98.66 |
|
|||
|
| ^3A1 | 3 | 0.4827165 | 13.13538 | 105944.018 | 98.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1945278 | 5.29337 | 42693.914 | 90.25 |
|
|||
|
| ^1B1 | 2 | 0.4211066 | 11.45889 | 92422.212 | 93.03 |
|
|||
|
| ^1B1 | 3 | 0.4635893 | 12.61491 | 101746.095 | 94.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1789721 | 4.87008 | 39279.826 | 97.78 |
|
|||
|
| ^3B1 | 2 | 0.4054585 | 11.03309 | 88987.855 | 98.09 |
|
|||
|
| ^3B1 | 3 | 0.4555372 | 12.39580 | 99978.859 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1945278 | 5.29337 | 42693.914 | 90.25 |
|
|||
|
| ^1B2 | 2 | 0.4211066 | 11.45889 | 92422.212 | 93.03 |
|
|||
|
| ^1B2 | 3 | 0.4635893 | 12.61491 | 101746.095 | 94.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1789721 | 4.87008 | 39279.826 | 97.78 |
|
|||
|
| ^3B2 | 2 | 0.4054585 | 11.03309 | 88987.855 | 98.09 |
|
|||
|
| ^3B2 | 3 | 0.4555372 | 12.39580 | 99978.859 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4953346 | 13.47874 | 108713.367 | 94.10 |
|
|||
|
| ^1A2 | 2 | 0.4974368 | 13.53594 | 109174.765 | 94.30 |
|
|||
|
| ^1A2 | 3 | 0.5424689 | 14.76133 | 119058.160 | 94.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4827234 | 13.13557 | 105945.538 | 98.44 |
|
|||
|
| ^3A2 | 2 | 0.4988386 | 13.57409 | 109482.413 | 98.12 |
|
|||
|
| ^3A2 | 3 | 0.5229058 | 14.22899 | 114764.558 | 98.54 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0910657159
|
|||
|
2 ^1A1 -459.9633573254
|
|||
|
3 ^1A1 -459.9310767871
|
|||
|
1 ^3A1 -460.2263818000
|
|||
|
2 ^3A1 -459.9945650801
|
|||
|
3 ^3A1 -459.9759764804
|
|||
|
1 ^1B1 -460.2641651609
|
|||
|
2 ^1B1 -460.0375863625
|
|||
|
3 ^1B1 -459.9951036237
|
|||
|
1 ^3B1 -460.2797208893
|
|||
|
2 ^3B1 -460.0532344436
|
|||
|
3 ^3B1 -460.0031557458
|
|||
|
1 ^1B2 -460.2641651609
|
|||
|
2 ^1B2 -460.0375863625
|
|||
|
3 ^1B2 -459.9951036237
|
|||
|
1 ^3B2 -460.2797208893
|
|||
|
2 ^3B2 -460.0532344436
|
|||
|
3 ^3B2 -460.0031557458
|
|||
|
1 ^1A2 -459.9633583988
|
|||
|
2 ^1A2 -459.9612561163
|
|||
|
3 ^1A2 -459.9162240510
|
|||
|
1 ^3A2 -459.9759695533
|
|||
|
2 ^3A2 -459.9598543689
|
|||
|
3 ^3A2 -459.9357871432
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 63648.350 27625.209
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 03:04:47 2020
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 17 hours 40 minutes 52 seconds
|
|||
|
Total wall time used in DALTON: 7 hours 40 minutes 26 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 03:04:47 2020
|
|||
|
Host name : nazare086.cluster
|