17770 lines
824 KiB
Plaintext
17770 lines
824 KiB
Plaintext
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
*************** Dalton - An Electronic Structure Program ***************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
This is output from DALTON release Dalton2017.alpha (2017)
|
|||
|
( Web site: http://daltonprogram.org )
|
|||
|
|
|||
|
----------------------------------------------------------------------------
|
|||
|
|
|||
|
NOTE:
|
|||
|
|
|||
|
Dalton is an experimental code for the evaluation of molecular
|
|||
|
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
|||
|
The authors accept no responsibility for the performance of
|
|||
|
the code or for the correctness of the results.
|
|||
|
|
|||
|
The code (in whole or part) is provided under a licence and
|
|||
|
is not to be reproduced for further distribution without
|
|||
|
the written permission of the authors or their representatives.
|
|||
|
|
|||
|
See the home page "http://daltonprogram.org" for further information.
|
|||
|
|
|||
|
If results obtained with this code are published,
|
|||
|
the appropriate citations would be both of:
|
|||
|
|
|||
|
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
|||
|
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
|||
|
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
|||
|
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
|||
|
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
|||
|
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
|||
|
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
|||
|
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
|||
|
P. Joergensen, J. Kauczor, S. Kirpekar,
|
|||
|
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
|
|||
|
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
|||
|
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
|||
|
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
|||
|
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
|||
|
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
|||
|
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
|
|||
|
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
|||
|
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
|
|||
|
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
|||
|
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
|||
|
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
|||
|
and H. Agren,
|
|||
|
"The Dalton quantum chemistry program system",
|
|||
|
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
|
|||
|
|
|||
|
and
|
|||
|
|
|||
|
Dalton, a Molecular Electronic Structure Program,
|
|||
|
Release Dalton2017.alpha (2017), see http://daltonprogram.org
|
|||
|
----------------------------------------------------------------------------
|
|||
|
|
|||
|
Authors in alphabetical order (major contribution(s) in parenthesis):
|
|||
|
|
|||
|
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
|
|||
|
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
|||
|
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
|||
|
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
|
|||
|
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
|
|||
|
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
|
|||
|
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
|
|||
|
Ove Christiansen, Aarhus University, Denmark (CC module)
|
|||
|
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
|||
|
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
|
|||
|
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
|||
|
Paal Dahle, University of Oslo, Norway (Parallelization)
|
|||
|
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
|||
|
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
|||
|
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
|||
|
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
|||
|
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
|||
|
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
|||
|
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
|||
|
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
|
|||
|
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
|||
|
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
|||
|
Kasper Hald, Aarhus University, Denmark (CC module)
|
|||
|
Asger Halkier, Aarhus University, Denmark (CC module)
|
|||
|
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
|
|||
|
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
|||
|
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
|||
|
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
|||
|
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
|||
|
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
|||
|
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
|
|||
|
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
|||
|
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
|||
|
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
|||
|
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
|||
|
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
|
|||
|
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
|||
|
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
|||
|
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
|||
|
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
|
|||
|
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
|
|||
|
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
|||
|
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
|||
|
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
|
|||
|
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
|||
|
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
|||
|
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
|||
|
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
|
|||
|
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
|
|||
|
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
|||
|
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
|||
|
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
|||
|
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
|||
|
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
|||
|
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
|||
|
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
|||
|
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
|||
|
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
|||
|
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
|||
|
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
|||
|
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
|
|||
|
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
|
|||
|
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
|||
|
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
|||
|
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
|||
|
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
|||
|
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
|||
|
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
|||
|
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
|||
|
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
|||
|
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
|||
|
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
|||
|
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
|||
|
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
|||
|
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
|||
|
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
|||
|
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
|||
|
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
|||
|
David P. Tew, University of Bristol, England (CCSD(R12))
|
|||
|
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
|||
|
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
|||
|
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
|||
|
--------------------------------------------------------------------------------
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:25:51 2019
|
|||
|
Host name : nazare078.cluster
|
|||
|
|
|||
|
* Work memory size : 6400000000 = 47.684 gigabytes.
|
|||
|
|
|||
|
* Directories for basis set searches:
|
|||
|
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
|
|||
|
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
|||
|
|
|||
|
|
|||
|
Compilation information
|
|||
|
-----------------------
|
|||
|
|
|||
|
Who compiled | blondel-a
|
|||
|
Host | jaws.cluster
|
|||
|
System | Linux-3.10.0-862.9.1.el7.x86_64
|
|||
|
CMake generator | Unix Makefiles
|
|||
|
Processor | x86_64
|
|||
|
64-bit integers | ON
|
|||
|
MPI | OFF
|
|||
|
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
|||
|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
|||
|
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
|||
|
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
|||
|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/icc
|
|||
|
C compiler version | icc (ICC) 18.0.3 20180410
|
|||
|
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
|||
|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
|||
|
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
|||
|
Static linking | ON
|
|||
|
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
|||
|
Git branch | master
|
|||
|
Configuration time | 2018-07-26 15:11:23.544354
|
|||
|
|
|||
|
|
|||
|
Content of the .dal input file
|
|||
|
----------------------------------
|
|||
|
|
|||
|
**DALTON INPUT
|
|||
|
.RUN WAVE FUNCTIONS
|
|||
|
**INTEGRALS
|
|||
|
.DIPLEN
|
|||
|
.DEROVL
|
|||
|
.DERHAM
|
|||
|
**WAVE FUNCTIONS
|
|||
|
.CC
|
|||
|
*CC INP
|
|||
|
.CC2
|
|||
|
.CCSD
|
|||
|
.CC3
|
|||
|
*CCEXCI
|
|||
|
.NCCEXCI
|
|||
|
3 3 3 3 3 3 3 3
|
|||
|
3 3 3 3 3 3 3 3
|
|||
|
**END OF DALTON INPUT
|
|||
|
|
|||
|
|
|||
|
Content of the .mol file
|
|||
|
----------------------------
|
|||
|
|
|||
|
BASIS
|
|||
|
cc-pVDZ
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
AtomTypes=1 Charge=0 Cartesian
|
|||
|
Charge=7.0 Atoms=2
|
|||
|
N 0.0000000 0.0000000000 0.000
|
|||
|
N 0.00000000 0.0000000000 1.300
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
*********** 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: N2/Scan
|
|||
|
2: Dalton Run w/o symmetry
|
|||
|
------------------------------------------------------------------------
|
|||
|
|
|||
|
Atomic type no. 1
|
|||
|
--------------------
|
|||
|
Nuclear charge: 7.00000
|
|||
|
Number of symmetry independent centers: 2
|
|||
|
Number of basis sets to read; 2
|
|||
|
Basis set file used for this atomic type with Z = 7 :
|
|||
|
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
|||
|
|
|||
|
|
|||
|
SYMADD: Requested addition of symmetry
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Symmetry test threshold: 5.00E-06
|
|||
|
|
|||
|
@ The molecule is centered at center of mass and rotated
|
|||
|
@ so principal axes of inertia are along coordinate axes.
|
|||
|
|
|||
|
Symmetry class found: D(oo,h)
|
|||
|
|
|||
|
Symmetry Independent Centres
|
|||
|
----------------------------
|
|||
|
7 : 0.00000000 0.00000000 0.65000000 Isotope 1
|
|||
|
|
|||
|
The following elements were found: X Y Z
|
|||
|
|
|||
|
|
|||
|
SYMGRP: Point group information
|
|||
|
-------------------------------
|
|||
|
|
|||
|
@ Full point group is: D(oo,h)
|
|||
|
@ Represented as: D2h
|
|||
|
|
|||
|
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
|
|||
|
|
|||
|
|
|||
|
* The point group was generated by:
|
|||
|
|
|||
|
Reflection in the yz-plane
|
|||
|
Reflection in the xz-plane
|
|||
|
Reflection in the xy-plane
|
|||
|
|
|||
|
* Group multiplication table
|
|||
|
|
|||
|
| E C2z C2y C2x i Oxy Oxz Oyz
|
|||
|
-----+----------------------------------------
|
|||
|
E | E C2z C2y C2x i Oxy Oxz Oyz
|
|||
|
C2z | C2z E C2x C2y Oxy i Oyz Oxz
|
|||
|
C2y | C2y C2x E C2z Oxz Oyz i Oxy
|
|||
|
C2x | C2x C2y C2z E Oyz Oxz Oxy i
|
|||
|
i | i Oxy Oxz Oyz E C2z C2y C2x
|
|||
|
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
|||
|
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
|||
|
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
|||
|
|
|||
|
* Character table
|
|||
|
|
|||
|
| E C2z C2y C2x i Oxy Oxz Oyz
|
|||
|
-----+----------------------------------------
|
|||
|
Ag | 1 1 1 1 1 1 1 1
|
|||
|
B3u | 1 -1 -1 1 -1 1 1 -1
|
|||
|
B2u | 1 -1 1 -1 -1 1 -1 1
|
|||
|
B1g | 1 1 -1 -1 1 1 -1 -1
|
|||
|
B1u | 1 1 -1 -1 -1 -1 1 1
|
|||
|
B2g | 1 -1 1 -1 1 -1 1 -1
|
|||
|
B3g | 1 -1 -1 1 1 -1 -1 1
|
|||
|
Au | 1 1 1 1 -1 -1 -1 -1
|
|||
|
|
|||
|
* Direct product table
|
|||
|
|
|||
|
| Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
-----+----------------------------------------
|
|||
|
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
|||
|
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
|||
|
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
|||
|
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
|||
|
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
|||
|
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
|||
|
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
|||
|
|
|||
|
|
|||
|
Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
N _1 14.003074
|
|||
|
N _2 14.003074
|
|||
|
|
|||
|
Total mass: 28.006148 amu
|
|||
|
Natural abundance: 99.261 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVDZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 54 30
|
|||
|
----------------------------------------------------------------------
|
|||
|
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
|
|||
|
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000
|
|||
|
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 N x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 N y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 N z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 N x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 N y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
N _1 N _2
|
|||
|
------ ------
|
|||
|
N _1: 0.000000
|
|||
|
N _2: 0.687930 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
|||
|
between atoms 2 and 1, "N _2" and "N _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: N _2 N _1 0.687930
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 3.313465 0.000000 1.000000 0.000000
|
|||
|
IC 3.313465 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 152522.82 MHz ( 5.087614 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 37.692307692308 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N s 1 + 2
|
|||
|
2 N s 3 + 4
|
|||
|
3 N s 5 + 6
|
|||
|
4 N pz 11 - 12
|
|||
|
5 N pz 17 - 18
|
|||
|
6 N dxx 19 + 20
|
|||
|
7 N dyy 25 + 26
|
|||
|
8 N dzz 29 + 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
9 N px 7 + 8
|
|||
|
10 N px 13 + 14
|
|||
|
11 N dxz 23 - 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
12 N py 9 + 10
|
|||
|
13 N py 15 + 16
|
|||
|
14 N dyz 27 - 28
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
15 N dxy 21 + 22
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
16 N s 1 - 2
|
|||
|
17 N s 3 - 4
|
|||
|
18 N s 5 - 6
|
|||
|
19 N pz 11 + 12
|
|||
|
20 N pz 17 + 18
|
|||
|
21 N dxx 19 - 20
|
|||
|
22 N dyy 25 - 26
|
|||
|
23 N dzz 29 - 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
24 N px 7 - 8
|
|||
|
25 N px 13 - 14
|
|||
|
26 N dxz 23 + 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
27 N py 9 - 10
|
|||
|
28 N py 15 - 16
|
|||
|
29 N dyz 27 + 28
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
30 N dxy 21 - 22
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
|||
|
HERMIT - Megabytes written: 0.179
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.06 seconds
|
|||
|
Total wall time used in HERMIT: 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-15.939387 -1.439101 -0.315847
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.744600
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.744600
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-15.733567 -0.770915 -0.078782
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.272800
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.272800
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:25:51 2019
|
|||
|
Host name : nazare078.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/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 EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
|||
|
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -106.641068858 4.35D+00 -1.07D+02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.961090
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -107.440935462 9.40D-01 -8.00D-01 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.922829
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -107.477628468 1.78D-01 -3.67D-02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.934008
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -107.480223663 2.72D-02 -2.60D-03 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.934400
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -107.480298556 2.75D-03 -7.49D-05 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.934445
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -107.480299404 2.80D-04 -8.48D-07 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.934449
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -107.480299412 1.46D-05 -7.39D-09 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.934449
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -107.480299412 7.32D-07 -1.37D-11 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 8 iterations !
|
|||
|
@ Converged SCF energy, gradient: -107.480299411835 7.32D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 14
|
|||
|
Orbital occupations : 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -15.70280997 -1.66937807 -0.64622683 0.71693870 0.87765268
|
|||
|
1.68320194 2.94556581 3.84920891
|
|||
|
|
|||
|
2 B3u -0.88595184 0.70007234 2.47587013
|
|||
|
|
|||
|
3 B2u -0.88595184 0.70007234 2.47587013
|
|||
|
|
|||
|
4 B1g 1.68320194
|
|||
|
|
|||
|
5 B1u -15.59674818 -0.61745789 0.62618030 1.60172704 2.39433832
|
|||
|
2.65458270 4.79856067 7.40120432
|
|||
|
|
|||
|
6 B2g 0.43147648 1.24273442 3.76438691
|
|||
|
|
|||
|
7 B3g 0.43147648 1.24273442 3.76438691
|
|||
|
|
|||
|
8 Au 2.65458270
|
|||
|
|
|||
|
E(LUMO) : 0.43147648 au (symmetry 6)
|
|||
|
- E(HOMO) : -0.61745789 au (symmetry 5)
|
|||
|
------------------------------------------
|
|||
|
gap : 1.04893438 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.024 0.006
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -107.480299411835
|
|||
|
@ Nuclear repulsion: 37.692307692308
|
|||
|
@ Electronic energy: -145.172607104142
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000732022
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:25:51 2019
|
|||
|
Host name : nazare078.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.6988 -0.1329 0.0730 0.1060 -0.2649 0.0000 0.6504
|
|||
|
2 N :s -0.0023 0.5296 0.3073 0.3852 -1.2211 0.0000 1.3781
|
|||
|
3 N :s 0.0052 -0.1828 0.1825 -0.0113 1.8019 -0.0000 -1.3684
|
|||
|
4 N :pz -0.0144 -0.4856 0.7410 -0.5127 -0.3498 0.0000 0.1740
|
|||
|
5 N :pz 0.0058 0.2063 -0.1471 1.6818 0.0127 0.0000 0.9320
|
|||
|
6 N :dxx -0.0024 -0.0064 0.0070 0.0046 -0.1176 -0.2885 0.4041
|
|||
|
7 N :dyy -0.0024 -0.0064 0.0070 0.0046 -0.1176 0.2885 0.4041
|
|||
|
8 N :dzz 0.0033 0.0465 -0.0478 -0.0325 -0.2571 -0.0000 -0.5113
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 0.9259
|
|||
|
2 N :s 4.1732
|
|||
|
3 N :s -1.7426
|
|||
|
4 N :pz 0.5798
|
|||
|
5 N :pz 0.0416
|
|||
|
6 N :dxx -0.3824
|
|||
|
7 N :dyy -0.3824
|
|||
|
8 N :dzz -1.0957
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.7040 0.7123 0.6424
|
|||
|
2 N :px -0.1945 -0.9417 -0.4318
|
|||
|
3 N :dxz -0.0530 -0.0675 0.7240
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.7040 0.7123 0.6424
|
|||
|
2 N :py -0.1945 -0.9417 -0.4318
|
|||
|
3 N :dyz -0.0530 -0.0675 0.7240
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.5771
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7166 -0.0115 -0.0300 -0.5614 -0.0619 0.0000 -0.1670
|
|||
|
2 N :s 0.0244 0.5345 0.2498 -2.0864 -0.6343 -0.0000 1.0999
|
|||
|
3 N :s -0.0006 -0.0644 15.1254 20.7850 11.3758 0.0000 13.9014
|
|||
|
4 N :pz -0.0122 0.3904 0.1436 -0.8965 0.2326 -0.0000 -0.2514
|
|||
|
5 N :pz 0.0023 0.0446 -5.4252 -5.1965 -3.5120 -0.0000 -3.7526
|
|||
|
6 N :dxx -0.0019 0.0055 -0.0327 -0.1006 -0.3242 -0.5007 -0.8311
|
|||
|
7 N :dyy -0.0019 0.0055 -0.0327 -0.1006 -0.3242 0.5007 -0.8311
|
|||
|
8 N :dzz 0.0002 0.0004 0.0221 -0.1065 0.3420 0.0000 -0.5695
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 2.3310
|
|||
|
2 N :s 7.8234
|
|||
|
3 N :s -5.0949
|
|||
|
4 N :pz -3.7885
|
|||
|
5 N :pz 1.7732
|
|||
|
6 N :dxx -0.3029
|
|||
|
7 N :dyy -0.3029
|
|||
|
8 N :dzz 0.5376
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.4749 -0.9793 -2.1525
|
|||
|
2 N :px 1.1770 1.9497 0.2179
|
|||
|
3 N :dxz -0.0110 -0.3417 1.5579
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.4749 -0.9793 -2.1525
|
|||
|
2 N :py 1.1770 1.9497 0.2179
|
|||
|
3 N :dyz -0.0110 -0.3417 1.5579
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 1.0014
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:25:51 2019
|
|||
|
Host name : nazare078.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -107.7064179293157338
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -107.7064089315962008
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -107.7070907837218385
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -107.7071220439602541
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -107.7071177719557511
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -107.7071179057955987
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -107.7071179693719643
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -107.7071179667608334
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -107.707117966761
|
|||
|
Final 2-norm of the CC vector function: 6.63087182D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -107.4802994118
|
|||
|
|
|||
|
Total MP2 energy: -107.7064179293
|
|||
|
|
|||
|
Total CC2 energy: -107.7071179668
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1995
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8936247370 24.3167660568
|
|||
|
2 0.9747345881 26.5238773782
|
|||
|
3 1.1015282545 29.9741085511
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.813493229807449
|
|||
|
@@ 1 2 -106.732383378708818
|
|||
|
@@ 1 3 -106.605589712270969
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4435 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1739
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.209916 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.942355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.043322 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.033678 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.047330 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.050678 |
|
|||
|
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.036573 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.050678 |
|
|||
|
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.036573 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.038388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197427
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5239 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6429 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3654
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.934950 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.234933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.040027 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.041019 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.041019 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.040250 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.063085 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.041243 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.063085 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.041243 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.045454 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9749 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6619
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.957070 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.039795 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.039795 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.055081 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.039553 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.055081 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.039553 |
|
|||
|
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.043065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196952
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034786
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7907446202 21.5172556725
|
|||
|
2 0.9570850838 26.0436099364
|
|||
|
3 1.0137784367 27.5863145438
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.916373346550500
|
|||
|
@@ 1 2 -106.750032882980662
|
|||
|
@@ 1 3 -106.693339530098214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5173 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5929 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1178 % / 0.2893 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.6405
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.470340 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.852285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.015440 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.015440 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.014476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199592
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0436 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7333 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3904 % / 0.8762 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.879152 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.443050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.028282 |
|
|||
|
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.022817 |
|
|||
|
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.022817 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.025548 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.025548 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.031528 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.031528 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.023428 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198729
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022509
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5863 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0344 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3304 % / 0.6352 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1273
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.904921 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.235337 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.235337 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.227290 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.020224 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.025915 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.025915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199032
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019653
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6757855329 18.3890597785
|
|||
|
2 0.9122042892 24.8223413918
|
|||
|
3 1.2139686090 33.0337662372
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -107.031332433891151
|
|||
|
@@ 2 2 -106.794913677546717
|
|||
|
@@ 2 3 -106.493149357801300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2718 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.977848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.074449 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.040861 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.057171 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039569 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.046365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197253
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033034
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4419 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1718
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.981737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.055328 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.043748 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.052672 |
|
|||
|
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.037310 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.053405 |
|
|||
|
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.037511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197425
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4877 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2294
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.983331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.056501 |
|
|||
|
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.046391 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.060229 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.054170 |
|
|||
|
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.033261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197472
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031700
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5700217223 15.5110800928
|
|||
|
2 0.8836868041 24.0463411471
|
|||
|
3 1.1949545726 32.5163679889
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -107.137096244488973
|
|||
|
@@ 2 2 -106.823431162681828
|
|||
|
@@ 2 3 -106.512163394145858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3920 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1545 % / 0.4536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7855
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.982090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.017516 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017739 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.017708 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025867 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018589 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199391
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2542 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2067 % / 0.5391 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5366
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.988343 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.018900 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021182 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.026270 |
|
|||
|
| 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.018062 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.026355 |
|
|||
|
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.018345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199253
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.5164 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3144 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1588 % / 0.5268 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0355
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.987986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.024807 |
|
|||
|
| 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | 0.019417 |
|
|||
|
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.023093 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.022219 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.026871 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199313
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016560
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6757855329 18.3890597785
|
|||
|
2 0.9122042892 24.8223413918
|
|||
|
3 1.2139686090 33.0337662372
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -107.031332433891137
|
|||
|
@@ 3 2 -106.794913677546717
|
|||
|
@@ 3 3 -106.493149357801300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2718 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.977848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.057171 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039569 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.074449 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.040861 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.046365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197253
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033034
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4419 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1718
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.981737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.055328 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.043748 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.053405 |
|
|||
|
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.037511 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.052672 |
|
|||
|
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.037310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197425
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4877 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2294
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.983331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.056501 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.060229 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.054170 |
|
|||
|
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.046391 |
|
|||
|
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.033261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197472
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031700
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5700217223 15.5110800928
|
|||
|
2 0.8836868041 24.0463411471
|
|||
|
3 1.1949545726 32.5163679889
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -107.137096244488959
|
|||
|
@@ 3 2 -106.823431162681828
|
|||
|
@@ 3 3 -106.512163394145858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3920 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1545 % / 0.4536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7855
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.982090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025867 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018589 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.017516 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017739 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020273 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.017708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199391
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2542 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2067 % / 0.5391 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5366
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.988343 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.018900 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021182 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.026355 |
|
|||
|
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.018345 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.026270 |
|
|||
|
| 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.018062 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199253
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.5164 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3144 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1588 % / 0.5268 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0355
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.987986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.024807 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.022219 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.026871 |
|
|||
|
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.023093 |
|
|||
|
| 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | -0.019417 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199313
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016560
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.295
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1449770333 31.1564099638
|
|||
|
2 1.1500399800 31.2941797529
|
|||
|
3 1.7834737479 48.5307893829
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.562140933495272
|
|||
|
@@ 4 2 -106.557077986749718
|
|||
|
@@ 4 3 -105.923644218846832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.1564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0925 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9075 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.700319 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.700319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.034380 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.031306 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.031306 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.034380 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198083
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027622
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2942 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1855 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.8145 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3560
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.700660 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.700660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.029556 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.029556 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.029556 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.029556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198177
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 48.5308 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6924 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3076 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4068
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 3 | | 0.980721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.105406 |
|
|||
|
| 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.049958 |
|
|||
|
| 6 1 3 5 | 2 5 1 2 | 8 34 | 1374 | -0.040650 |
|
|||
|
| 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.049958 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196665
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036374
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1230190450 30.5589027090
|
|||
|
2 1.1514738525 31.3331974091
|
|||
|
3 1.7666252922 48.0723195805
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.584098921744385
|
|||
|
@@ 4 2 -106.555644114222517
|
|||
|
@@ 4 3 -105.940492674583453
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.5589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4793 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1216 % / 0.3991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.705186 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.705186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004068 |
|
|||
|
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.003529 |
|
|||
|
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.003965 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004068 |
|
|||
|
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.003529 |
|
|||
|
| 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003569 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.003022 |
|
|||
|
| 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003569 |
|
|||
|
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.003965 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.003022 |
|
|||
|
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.003807 |
|
|||
|
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007848 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005680 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.009655 |
|
|||
|
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.005436 |
|
|||
|
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.003644 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006037 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.009034 |
|
|||
|
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.005311 |
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.009383 |
|
|||
|
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.003892 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005680 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009655 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.003644 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.003807 |
|
|||
|
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.005436 |
|
|||
|
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007848 |
|
|||
|
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004380 |
|
|||
|
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006295 |
|
|||
|
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004380 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008741 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006295 |
|
|||
|
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.004456 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.008573 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.009993 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006037 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.009034 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.009383 |
|
|||
|
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.005311 |
|
|||
|
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.003892 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.004456 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.008573 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.009993 |
|
|||
|
| 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | -0.003595 |
|
|||
|
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.004612 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004251 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.005450 |
|
|||
|
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004355 |
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.013765 |
|
|||
|
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003265 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.012232 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008063 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.011565 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005023 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.006722 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.009417 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.010816 |
|
|||
|
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.003360 |
|
|||
|
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003679 |
|
|||
|
| 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.002977 |
|
|||
|
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.008263 |
|
|||
|
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005462 |
|
|||
|
| 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.003298 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004251 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.005450 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004355 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.009417 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.010816 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.002977 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.008263 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.003298 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005462 |
|
|||
|
| 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.003595 |
|
|||
|
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.004612 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.012232 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.013765 |
|
|||
|
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003265 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.008063 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.011565 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005023 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.006722 |
|
|||
|
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003360 |
|
|||
|
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003679 |
|
|||
|
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.003381 |
|
|||
|
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.002998 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008350 |
|
|||
|
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.003878 |
|
|||
|
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.003381 |
|
|||
|
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.003234 |
|
|||
|
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.002998 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.008350 |
|
|||
|
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.003878 |
|
|||
|
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.003234 |
|
|||
|
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003836 |
|
|||
|
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003836 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.003501 |
|
|||
|
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.005955 |
|
|||
|
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.004577 |
|
|||
|
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.003395 |
|
|||
|
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006257 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.007533 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.005703 |
|
|||
|
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.003160 |
|
|||
|
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.004033 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.003501 |
|
|||
|
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.004033 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006257 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.007533 |
|
|||
|
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.005703 |
|
|||
|
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.005955 |
|
|||
|
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004577 |
|
|||
|
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.003395 |
|
|||
|
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | 0.003160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9996
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199479
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002886
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.3332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4231 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1237 % / 0.4532 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1279
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.705062 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.705062 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016434 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.016434 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9974
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199422
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 48.0723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3597 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1678 % / 0.4725 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4572
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 3 | | 0.992964 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 16 7 | (+) 124 | -0.016958 |
|
|||
|
| 1 6 3 5 | 5 1 1 2 | 12 16 | (+) 282 | -0.016958 |
|
|||
|
| 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | -0.024453 |
|
|||
|
| 6 1 3 5 | 2 4 1 2 | 8 33 | (-) 1363 | 0.017556 |
|
|||
|
| 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | 0.020181 |
|
|||
|
| 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | -0.024453 |
|
|||
|
| 4 1 5 5 | 1 4 2 2 | 11 33 | (-) 1366 | 0.017556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199359
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016004
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8660891820 23.5674854920
|
|||
|
2 0.8685069205 23.6332755026
|
|||
|
3 0.9609167061 26.1478736837
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -106.841028784741795
|
|||
|
@@ 5 2 -106.838611046267232
|
|||
|
@@ 5 3 -106.746201260650679
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5675 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0562 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9438 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.692275 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.692275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.032934 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.032934 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.035399 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.035399 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198047
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027884
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6333 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2741 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9737
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.330719 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.901245 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.056978 |
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | 388 | 0.033214 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | 390 | 0.033214 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.069074 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.037728 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | 615 | -0.033689 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.038464 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.037728 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | 708 | -0.033689 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197255
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0743 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9257 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7602
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | 0.795440 |
|
|||
|
| 1 5 | 2 2 | 31 | | -0.260764 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.349320 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.349320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.064578 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.064578 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.051971 |
|
|||
|
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.040176 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197053
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034209
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7767069500 21.1352712361
|
|||
|
2 0.8063050490 21.9406764785
|
|||
|
3 0.8249101260 22.4469463759
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -106.930411016719290
|
|||
|
@@ 5 2 -106.900812917770565
|
|||
|
@@ 5 3 -106.882207840809500
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1353 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6040 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1214 % / 0.2747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.8589
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.293142 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.474530 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.555249 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.555249 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 214 | 0.002552 |
|
|||
|
| 5 1 1 1 | 4 2 1 3 | 4 12 | (-) 378 | -0.002537 |
|
|||
|
| 5 1 1 1 | 5 2 1 3 | 5 12 | (+) 379 | -0.002981 |
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.005223 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.007733 |
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.009305 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.009305 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.003208 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006123 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.005763 |
|
|||
|
| 1 1 5 1 | 3 1 1 2 | 27 6 | (-) 197 | -0.002864 |
|
|||
|
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.006305 |
|
|||
|
| 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.004073 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.002907 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003750 |
|
|||
|
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003933 |
|
|||
|
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003056 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.005735 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.007055 |
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | 0.003034 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003154 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003011 |
|
|||
|
| 1 2 5 2 | 5 2 1 1 | 29 17 | (-) 573 | -0.002536 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010306 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008489 |
|
|||
|
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004777 |
|
|||
|
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003358 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.011146 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.005744 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.003657 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.003981 |
|
|||
|
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.002978 |
|
|||
|
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002792 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.002907 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003750 |
|
|||
|
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003933 |
|
|||
|
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003056 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.005735 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007055 |
|
|||
|
| 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | 0.003034 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.005744 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.003657 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.003981 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004768 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.003230 |
|
|||
|
| 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.003016 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.006863 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003154 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003011 |
|
|||
|
| 6 5 2 5 | 2 1 1 1 | 20 20 | (-) 666 | -0.002536 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007548 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.008489 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003674 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002792 |
|
|||
|
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.002978 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.005451 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.010306 |
|
|||
|
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.002569 |
|
|||
|
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004777 |
|
|||
|
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003358 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.011146 |
|
|||
|
| 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.003791 |
|
|||
|
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.004868 |
|
|||
|
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.004868 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003545 |
|
|||
|
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003545 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.007790 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.007790 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004461 |
|
|||
|
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004107 |
|
|||
|
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002522 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.003764 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003116 |
|
|||
|
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.002862 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003259 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.003571 |
|
|||
|
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.003571 |
|
|||
|
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.005108 |
|
|||
|
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007159 |
|
|||
|
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.002634 |
|
|||
|
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003281 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003271 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.003546 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.009944 |
|
|||
|
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004311 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.005749 |
|
|||
|
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.005749 |
|
|||
|
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003105 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.005750 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003207 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.007790 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.007790 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004461 |
|
|||
|
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004107 |
|
|||
|
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002522 |
|
|||
|
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.003571 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003764 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003116 |
|
|||
|
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.002862 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003259 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.003571 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.005108 |
|
|||
|
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007159 |
|
|||
|
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.002634 |
|
|||
|
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003281 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.009944 |
|
|||
|
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004311 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003271 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003546 |
|
|||
|
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.005749 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.005750 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.005749 |
|
|||
|
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003105 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003207 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003933 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003933 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007548 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004768 |
|
|||
|
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003674 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199604
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002517
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9407 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5050 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1387 % / 0.3563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.1783
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.425017 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.677887 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.398484 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.398484 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.017198 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.017198 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199504
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014071
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4469 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5317 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1263 % / 0.3420 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.5787
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.690638 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.690638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004809 |
|
|||
|
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | -0.003612 |
|
|||
|
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.005077 |
|
|||
|
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.003846 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.008240 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011193 |
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | 0.003525 |
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | -0.003615 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.003426 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.004166 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013184 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.012054 |
|
|||
|
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.008069 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.009310 |
|
|||
|
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004394 |
|
|||
|
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.004397 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005852 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004392 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.004092 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004682 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.003852 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.005480 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003795 |
|
|||
|
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003718 |
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.006846 |
|
|||
|
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004958 |
|
|||
|
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003194 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004809 |
|
|||
|
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.003612 |
|
|||
|
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005077 |
|
|||
|
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003846 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.008240 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.011193 |
|
|||
|
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.003525 |
|
|||
|
| 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | 0.003615 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.004092 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004682 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.003852 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005480 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004051 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.006846 |
|
|||
|
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003194 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003426 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.004166 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009671 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.012054 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003832 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004958 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003795 |
|
|||
|
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003718 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.002855 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.008069 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013184 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.009310 |
|
|||
|
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004394 |
|
|||
|
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004397 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005852 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004392 |
|
|||
|
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.002813 |
|
|||
|
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.002813 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004178 |
|
|||
|
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004178 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009660 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.007008 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005687 |
|
|||
|
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.004685 |
|
|||
|
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003299 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003395 |
|
|||
|
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.002906 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004752 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003923 |
|
|||
|
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004181 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.003762 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005182 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.002743 |
|
|||
|
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.002879 |
|
|||
|
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003331 |
|
|||
|
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.003005 |
|
|||
|
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004314 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.004114 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.004845 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.008363 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.004998 |
|
|||
|
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003654 |
|
|||
|
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.002974 |
|
|||
|
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003759 |
|
|||
|
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003191 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.006756 |
|
|||
|
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003399 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003368 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003628 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.007008 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009660 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005687 |
|
|||
|
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004685 |
|
|||
|
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003299 |
|
|||
|
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003395 |
|
|||
|
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002906 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004752 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003923 |
|
|||
|
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004181 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003762 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005182 |
|
|||
|
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.002743 |
|
|||
|
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.003005 |
|
|||
|
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.002879 |
|
|||
|
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003331 |
|
|||
|
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004314 |
|
|||
|
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003368 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.008363 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.004998 |
|
|||
|
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003759 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004114 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004845 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003654 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.002974 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003191 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.006756 |
|
|||
|
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003399 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003628 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004544 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.005274 |
|
|||
|
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.002988 |
|
|||
|
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.002902 |
|
|||
|
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004214 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004544 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.005274 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.002988 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009671 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.004051 |
|
|||
|
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003832 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.002855 |
|
|||
|
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.002902 |
|
|||
|
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004214 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199531
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002737
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6418088101 17.4645061207
|
|||
|
2 0.8977536500 24.4291194961
|
|||
|
3 1.1499556277 31.2918844105
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -107.065309156671461
|
|||
|
@@ 6 2 -106.809364316758860
|
|||
|
@@ 6 3 -106.557162339033894
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2704 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9695
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.974851 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.040048 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.072262 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.054628 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.038405 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.044828 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197251
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4291 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5734 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3411
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.984759 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.036899 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.053292 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.053495 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.037414 |
|
|||
|
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.057973 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.031491 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.038400 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197558
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031155
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2919 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9906 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.981382 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.062823 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.056336 |
|
|||
|
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.050358 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.071273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196968
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034696
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5774723508 15.7138220086
|
|||
|
2 0.8839503205 24.0535117936
|
|||
|
3 1.1348825660 30.8817255357
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -107.129645615949258
|
|||
|
@@ 6 2 -106.823167646261766
|
|||
|
@@ 6 3 -106.572235400794924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3332 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1829 % / 0.4839 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.979838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.017832 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.016990 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.026146 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.018670 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020621 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.017061 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199332
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3219 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1785 % / 0.4996 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1024
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.989583 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.018158 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.018727 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.026089 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.017922 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.026215 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.018336 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.019217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199321
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016470
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2541 % / 0.6660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3774
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.986729 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.022408 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.031244 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.029342 |
|
|||
|
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.025004 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.026103 |
|
|||
|
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | -0.023833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199078
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019184
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6418088101 17.4645061207
|
|||
|
2 0.8977536500 24.4291194961
|
|||
|
3 1.1499556277 31.2918844105
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -107.065309156671447
|
|||
|
@@ 7 2 -106.809364316758860
|
|||
|
@@ 7 3 -106.557162339033894
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2704 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9695
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.974851 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.038405 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.072262 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.054628 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.040048 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.044828 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197251
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4291 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5734 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3411
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.984759 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.037414 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.053292 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.053495 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.036899 |
|
|||
|
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.057973 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.031491 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.038400 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197558
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031155
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2919 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9906 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.981382 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.062823 |
|
|||
|
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.050358 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.056336 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.071273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196968
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034696
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5774723508 15.7138220086
|
|||
|
2 0.8839503205 24.0535117936
|
|||
|
3 1.1348825660 30.8817255357
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -107.129645615949244
|
|||
|
@@ 7 2 -106.823167646261751
|
|||
|
@@ 7 3 -106.572235400794938
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3332 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1829 % / 0.4839 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.979838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.018670 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.016990 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.017061 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.026146 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017832 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020621 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199332
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3219 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1785 % / 0.4996 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1024
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.989583 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.018336 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.018727 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.026089 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.017922 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.026215 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.018158 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.019217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199321
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016470
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2541 % / 0.6660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3774
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.986729 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.022408 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.031244 |
|
|||
|
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | 0.023833 |
|
|||
|
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.025004 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.029342 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.026103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199078
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019184
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.441
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8594944560 23.3880338672
|
|||
|
2 0.8660893119 23.5674890264
|
|||
|
3 1.5998683574 43.5346325592
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -106.847623510808731
|
|||
|
@@ 8 2 -106.841028654853673
|
|||
|
@@ 8 3 -106.107249609338680
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3876 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.6124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8116
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.691248 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.691246 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.029104 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.029104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198381
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025396
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5675 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0562 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9438 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.692271 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.692279 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.035403 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.035405 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.029657 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.029656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198047
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027884
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.5346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7852 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2148 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4869
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 2 1 | 8 | | -0.686544 |
|
|||
|
| 7 2 | 2 1 | 5 | | 0.686634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.036058 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.040547 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.037582 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.036053 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.037578 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.040540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196759
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035860
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.441
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8249107664 22.4469638032
|
|||
|
2 0.8580954761 23.3499656883
|
|||
|
3 1.5682882090 42.6752930063
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -106.882207200369209
|
|||
|
@@ 8 2 -106.849022490685655
|
|||
|
@@ 8 3 -106.138829757789196
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4470 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5317 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1263 % / 0.3420 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.5790
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.690638 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.690638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005077 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003982 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005015 |
|
|||
|
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003933 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004742 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003933 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005077 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009671 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.002855 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005015 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003982 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004052 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003832 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004742 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004178 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004178 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.002812 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.002812 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009661 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007008 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005687 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004685 |
|
|||
|
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003299 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003395 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002907 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005182 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004752 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003923 |
|
|||
|
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004180 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.003762 |
|
|||
|
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.002742 |
|
|||
|
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.002879 |
|
|||
|
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003331 |
|
|||
|
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004314 |
|
|||
|
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003368 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003005 |
|
|||
|
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004114 |
|
|||
|
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004845 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.002902 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.008362 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.004998 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003654 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.002974 |
|
|||
|
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003760 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.006756 |
|
|||
|
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003399 |
|
|||
|
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003191 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003628 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007008 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009661 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005687 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004685 |
|
|||
|
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003299 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003395 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002907 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004752 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003923 |
|
|||
|
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004180 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.003762 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005182 |
|
|||
|
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.002742 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003005 |
|
|||
|
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.002879 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003191 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.008362 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.004998 |
|
|||
|
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003760 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.006756 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003654 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.002974 |
|
|||
|
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003331 |
|
|||
|
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004314 |
|
|||
|
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004114 |
|
|||
|
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004845 |
|
|||
|
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003368 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.002902 |
|
|||
|
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003399 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003628 |
|
|||
|
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003613 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004544 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.005275 |
|
|||
|
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003846 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.011588 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.002946 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004214 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004092 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004682 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.008239 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.011193 |
|
|||
|
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003525 |
|
|||
|
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003615 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.003852 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.005480 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.002988 |
|
|||
|
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003426 |
|
|||
|
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004166 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.009310 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004459 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005852 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004392 |
|
|||
|
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004809 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.013647 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004196 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004394 |
|
|||
|
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004397 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006184 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.002988 |
|
|||
|
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003426 |
|
|||
|
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004166 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004809 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003613 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009671 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.011588 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.002855 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.002946 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.013647 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004544 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.005275 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003846 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004196 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.008239 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.011193 |
|
|||
|
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003525 |
|
|||
|
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003615 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.009310 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004052 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006184 |
|
|||
|
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003832 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005852 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004392 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004394 |
|
|||
|
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004397 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004214 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004459 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.004092 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004682 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.003852 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.005480 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199531
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002737
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3500 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3825 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1552 % / 0.4623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6862
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.694497 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.694497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.017524 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.017524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199382
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015716
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.6753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0550 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2014 % / 0.7437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 2 1 | 8 | | 0.686682 |
|
|||
|
| 7 2 | 2 1 | 5 | | 0.686682 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.020093 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.020093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019443
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -107.7071179667608334
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -107.7177728597559820
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -107.7212333813574503
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -107.7212179196868220
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -107.7212430053594829
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -107.7212439609629513
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -107.7212441063022368
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -107.7212442328291502
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -107.7212442182748049
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -107.7212442162370110
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -107.721244216237
|
|||
|
Final 2-norm of the CC vector function: 8.85201489D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -107.4802994118
|
|||
|
|
|||
|
Total RSTAR energy: -107.7071179668
|
|||
|
|
|||
|
Total CCSD energy: -107.7212442162
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1995
|
|||
|
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 0.8878338338 24.1591875669
|
|||
|
2 0.9709379781 26.4205663649
|
|||
|
3 1.0921474263 29.7188432322
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.833410382409753
|
|||
|
@@ 1 2 -106.750306238183001
|
|||
|
@@ 1 3 -106.629096789892770
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1592 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0640 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9403
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.241348 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.925571 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.061048 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.046273 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.058795 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.053937 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.053937 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046326 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9655
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196025
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039678
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4206 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4447 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5553 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5774
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.920100 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.268513 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.048441 |
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.052133 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.042804 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.042804 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.048267 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.070944 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.045357 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.070944 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.045357 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.047248 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195392
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042686
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7188 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3751 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5412
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.946130 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.058158 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.058158 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.064394 |
|
|||
|
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.044052 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.064394 |
|
|||
|
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.044052 |
|
|||
|
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.049662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9574
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195320
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043011
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
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 0.7887470455 21.4628989007
|
|||
|
2 0.9550661984 25.9886732713
|
|||
|
3 1.0091521973 27.4604281657
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.932497170694219
|
|||
|
@@ 1 2 -106.766178017810375
|
|||
|
@@ 1 3 -106.712092018985942
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3970 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1281 % / 0.4749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8385
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.476861 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.847620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.016328 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016264 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.017597 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.017597 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.016558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015531
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9887 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5241 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3227 % / 1.1532 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1703
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.872142 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.438405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.039420 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026160 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026160 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.035008 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.035008 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.025351 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198519
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024298
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4604 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6526 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3817 % / 0.9657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5567
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.900724 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.227649 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.227649 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.245415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.031404 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.031404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198648
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023216
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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 0.6699457658 18.2301516337
|
|||
|
2 0.9044184162 24.6104770098
|
|||
|
3 1.2043220500 32.7712700161
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -107.051298450410357
|
|||
|
@@ 2 2 -106.816825800035900
|
|||
|
@@ 2 3 -106.516922166200459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2302 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6667 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3333 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.969886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.103782 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.049766 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.068565 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.043904 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.052518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195619
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041633
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6105 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0373 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9230
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.975408 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.073277 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.042442 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044147 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.061431 |
|
|||
|
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.041509 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.063899 |
|
|||
|
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.042080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195997
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7713 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7796 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2204 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.974270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.059159 |
|
|||
|
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.046333 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.076729 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.068432 |
|
|||
|
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.055092 |
|
|||
|
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.053817 |
|
|||
|
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.049767 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195734
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041087
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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 0.5679197565 15.4538826941
|
|||
|
2 0.8768027984 23.8590178237
|
|||
|
3 1.1866627659 32.2907364502
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -107.153324459751715
|
|||
|
@@ 2 2 -106.844441417833394
|
|||
|
@@ 2 3 -106.534581450349833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1704 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1457 % / 0.6839 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.980598 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.018503 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019956 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.018625 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.033585 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.022112 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199169
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9261 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2115 % / 0.8623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5979
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.986819 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025376 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.032296 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.031922 |
|
|||
|
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.020757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198923
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020726
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2907 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9320 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1600 % / 0.9079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6247
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.986475 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.025917 |
|
|||
|
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.023956 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.028352 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.036951 |
|
|||
|
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.030193 |
|
|||
|
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.023946 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198929
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020669
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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 0.6699457658 18.2301516337
|
|||
|
2 0.9044184162 24.6104770098
|
|||
|
3 1.2043220500 32.7712700161
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -107.051298450410357
|
|||
|
@@ 3 2 -106.816825800035900
|
|||
|
@@ 3 3 -106.516922166200459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2302 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6667 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3333 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.969886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.068565 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.043904 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.103782 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.049766 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.052518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195619
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041633
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6105 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0373 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9230
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.975408 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.073277 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.042442 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044147 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.063899 |
|
|||
|
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.042080 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.061431 |
|
|||
|
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.041509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195997
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7713 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7796 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2204 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.974270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.059159 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.076729 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.068432 |
|
|||
|
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.046333 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.055092 |
|
|||
|
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.053817 |
|
|||
|
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.049767 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195734
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041087
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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 0.5679197565 15.4538826941
|
|||
|
2 0.8768027984 23.8590178237
|
|||
|
3 1.1866627659 32.2907364502
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -107.153324459751730
|
|||
|
@@ 3 2 -106.844441417833380
|
|||
|
@@ 3 3 -106.534581450349833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1704 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1457 % / 0.6839 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.980598 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.033585 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.022112 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.018503 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019956 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024886 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.018625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199169
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9261 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2115 % / 0.8623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5979
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.986819 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025376 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.031922 |
|
|||
|
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.020757 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.032296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198923
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020726
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2907 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9320 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1600 % / 0.9079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6247
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.986475 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.025917 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.028352 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.036951 |
|
|||
|
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.023956 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.030193 |
|
|||
|
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.023946 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198929
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020669
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
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 1.1342299448 30.8639668112
|
|||
|
2 1.1380297373 30.9673644245
|
|||
|
3 1.2371359325 33.6641811801
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.587014271406503
|
|||
|
@@ 4 2 -106.583214478920354
|
|||
|
@@ 4 3 -106.484108283704757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7065 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2935 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4188
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.695355 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.695355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.040213 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.038205 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.038205 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.040213 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196679
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9674 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6047 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3341
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.694999 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.694999 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.036929 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.036929 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196575
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.6642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5664 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0755
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 3 | | -0.061776 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.042607 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.686475 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.668573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9612
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015051
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199433
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
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 1.1128232735 30.2814616528
|
|||
|
2 1.1394859467 31.0069898987
|
|||
|
3 1.2095393501 32.9132399726
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.608420942743152
|
|||
|
@@ 4 2 -106.581758269491871
|
|||
|
@@ 4 3 -106.511704866138501
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.2815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1035 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1471 % / 0.7493 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.703858 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.703858 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004145 |
|
|||
|
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004545 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004145 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005130 |
|
|||
|
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004545 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005130 |
|
|||
|
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005164 |
|
|||
|
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008449 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005706 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010970 |
|
|||
|
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006770 |
|
|||
|
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004842 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006505 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011394 |
|
|||
|
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.003854 |
|
|||
|
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007784 |
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.016494 |
|
|||
|
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007279 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005706 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010970 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004842 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005164 |
|
|||
|
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006770 |
|
|||
|
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008449 |
|
|||
|
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004108 |
|
|||
|
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006993 |
|
|||
|
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004108 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008395 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006993 |
|
|||
|
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.006130 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.010449 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.015009 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006505 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011394 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.016494 |
|
|||
|
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.003854 |
|
|||
|
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007784 |
|
|||
|
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007279 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.006130 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.010449 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.015009 |
|
|||
|
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005955 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.003982 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006964 |
|
|||
|
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004273 |
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.015874 |
|
|||
|
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004545 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014399 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.010031 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016682 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005158 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008255 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.011133 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.014072 |
|
|||
|
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004633 |
|
|||
|
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005283 |
|
|||
|
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011662 |
|
|||
|
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004331 |
|
|||
|
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005007 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.003982 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006964 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004273 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.011133 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.014072 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011662 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004331 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005007 |
|
|||
|
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005955 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.014399 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.015874 |
|
|||
|
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004545 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.010031 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.016682 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005158 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.008255 |
|
|||
|
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004633 |
|
|||
|
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005283 |
|
|||
|
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.005529 |
|
|||
|
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005842 |
|
|||
|
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005211 |
|
|||
|
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004240 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017213 |
|
|||
|
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.008276 |
|
|||
|
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005529 |
|
|||
|
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005842 |
|
|||
|
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004403 |
|
|||
|
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004120 |
|
|||
|
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004125 |
|
|||
|
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005211 |
|
|||
|
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004240 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017213 |
|
|||
|
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008276 |
|
|||
|
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004120 |
|
|||
|
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004125 |
|
|||
|
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004403 |
|
|||
|
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006530 |
|
|||
|
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006530 |
|
|||
|
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005215 |
|
|||
|
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006674 |
|
|||
|
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005162 |
|
|||
|
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.003926 |
|
|||
|
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.006197 |
|
|||
|
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004481 |
|
|||
|
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006535 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.009829 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007649 |
|
|||
|
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007596 |
|
|||
|
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.006197 |
|
|||
|
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004481 |
|
|||
|
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007596 |
|
|||
|
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.005215 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006535 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.009829 |
|
|||
|
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.007649 |
|
|||
|
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.006674 |
|
|||
|
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005162 |
|
|||
|
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.003926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9995
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199102
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003787
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.0070 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9963 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1555 % / 0.8482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.703549 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.703549 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009481 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004289 |
|
|||
|
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.006048 |
|
|||
|
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004658 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | 0.004289 |
|
|||
|
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.007359 |
|
|||
|
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.006048 |
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | 0.004669 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005318 |
|
|||
|
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | -0.004658 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | -0.005318 |
|
|||
|
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005458 |
|
|||
|
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008762 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.004099 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.008762 |
|
|||
|
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007221 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007578 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.012750 |
|
|||
|
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.008050 |
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.017848 |
|
|||
|
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007403 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | -0.004099 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | -0.008762 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.005458 |
|
|||
|
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | -0.007221 |
|
|||
|
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | -0.008762 |
|
|||
|
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | 0.004597 |
|
|||
|
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | -0.004678 |
|
|||
|
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004796 |
|
|||
|
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | -0.004678 |
|
|||
|
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.005879 |
|
|||
|
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004796 |
|
|||
|
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004796 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004796 |
|
|||
|
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 188 | 0.004161 |
|
|||
|
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.006308 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.011878 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.016240 |
|
|||
|
| 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | -0.004090 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | -0.007578 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | -0.012750 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | -0.017848 |
|
|||
|
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | 0.008050 |
|
|||
|
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | 0.007403 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.006308 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011878 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016240 |
|
|||
|
| 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.004090 |
|
|||
|
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | -0.006986 |
|
|||
|
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006411 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004099 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006986 |
|
|||
|
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004321 |
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.018432 |
|
|||
|
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004579 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015899 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009650 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016654 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004974 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008150 |
|
|||
|
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | 0.006986 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.010799 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.013927 |
|
|||
|
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004723 |
|
|||
|
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005382 |
|
|||
|
| 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | -0.004385 |
|
|||
|
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011551 |
|
|||
|
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004385 |
|
|||
|
| 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | 0.004385 |
|
|||
|
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005140 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | 0.004099 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | 0.006986 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | 0.004321 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.010799 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.013927 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | -0.011551 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | 0.004385 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005140 |
|
|||
|
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | -0.006411 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.015899 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.018432 |
|
|||
|
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | -0.004579 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | -0.009650 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.016654 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.004974 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.008150 |
|
|||
|
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | -0.004723 |
|
|||
|
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | -0.005382 |
|
|||
|
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | 0.005382 |
|
|||
|
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | 0.005382 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.004391 |
|
|||
|
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.005707 |
|
|||
|
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006104 |
|
|||
|
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | -0.004968 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.017418 |
|
|||
|
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | 0.008215 |
|
|||
|
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.005707 |
|
|||
|
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.006104 |
|
|||
|
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | -0.004222 |
|
|||
|
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | 0.004211 |
|
|||
|
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.004968 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017418 |
|
|||
|
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008215 |
|
|||
|
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004222 |
|
|||
|
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004211 |
|
|||
|
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006800 |
|
|||
|
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | -0.006800 |
|
|||
|
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006320 |
|
|||
|
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005339 |
|
|||
|
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.005885 |
|
|||
|
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004126 |
|
|||
|
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007641 |
|
|||
|
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.004305 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.010930 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.009855 |
|
|||
|
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.004245 |
|
|||
|
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007741 |
|
|||
|
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.004305 |
|
|||
|
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.005885 |
|
|||
|
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004126 |
|
|||
|
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.007741 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.007641 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.010930 |
|
|||
|
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.009855 |
|
|||
|
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.006320 |
|
|||
|
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.005339 |
|
|||
|
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | -0.004245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9995
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.9132 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0032 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0123 % / 98.9845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0057
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.003676 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.001642 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.003676 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.001642 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.680715 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.668580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9542
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001139
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199997
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8594482424 23.3867763324
|
|||
|
2 0.8632230550 23.4894942073
|
|||
|
3 0.9562334782 26.0204365686
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -106.861795973842831
|
|||
|
@@ 5 2 -106.858021161280192
|
|||
|
@@ 5 3 -106.765010738079724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3868 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6479 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3521 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3696
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.687175 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.687175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.067398 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.067398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196619
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8568 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8100
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.348813 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.887755 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.075864 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.044385 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.086610 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.048097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9630
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195813
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0204 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7557 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2443 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7498
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | 0.746227 |
|
|||
|
| 1 5 | 2 2 | 31 | | -0.302891 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.377628 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.377628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.070594 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.070594 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.066831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195710
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041204
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7733457259 21.0438076748
|
|||
|
2 0.8024920109 21.8369184344
|
|||
|
3 0.8220507222 22.3691380423
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -106.947898490329365
|
|||
|
@@ 5 2 -106.918752205323059
|
|||
|
@@ 5 3 -106.899193494019485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4960 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1230 % / 0.3810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0510
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.282748 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.457754 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.564139 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.564139 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 2 1 3 | 5 12 | (+) 379 | -0.002843 |
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.005562 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.009680 |
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.010645 |
|
|||
|
| 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | -0.002868 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.010645 |
|
|||
|
| 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.002868 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.004003 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006459 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.007824 |
|
|||
|
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.007614 |
|
|||
|
| 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.003778 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003755 |
|
|||
|
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004150 |
|
|||
|
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.002864 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.005567 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.007654 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003357 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003556 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010959 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008713 |
|
|||
|
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004669 |
|
|||
|
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004306 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.012557 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.002946 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.006350 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004064 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005355 |
|
|||
|
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003005 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003755 |
|
|||
|
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004150 |
|
|||
|
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.002864 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.005567 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007654 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.006350 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004064 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005355 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004165 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.004389 |
|
|||
|
| 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.004163 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.007569 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003357 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003556 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007857 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.008713 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004020 |
|
|||
|
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003005 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006105 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.010959 |
|
|||
|
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.003789 |
|
|||
|
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004669 |
|
|||
|
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004306 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.012557 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002946 |
|
|||
|
| 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.005860 |
|
|||
|
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.006942 |
|
|||
|
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.006942 |
|
|||
|
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003598 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003972 |
|
|||
|
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003598 |
|
|||
|
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003972 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009397 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009397 |
|
|||
|
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003358 |
|
|||
|
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003358 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005452 |
|
|||
|
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005728 |
|
|||
|
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003651 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.003782 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003466 |
|
|||
|
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003110 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003840 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005175 |
|
|||
|
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005175 |
|
|||
|
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.007774 |
|
|||
|
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007187 |
|
|||
|
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003428 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003690 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004449 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.009090 |
|
|||
|
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004473 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007324 |
|
|||
|
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007324 |
|
|||
|
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003237 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.005938 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004611 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009397 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009397 |
|
|||
|
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003358 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005452 |
|
|||
|
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005728 |
|
|||
|
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003651 |
|
|||
|
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005175 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003782 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003466 |
|
|||
|
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003110 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003840 |
|
|||
|
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003358 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005175 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.007774 |
|
|||
|
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007187 |
|
|||
|
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003428 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.009090 |
|
|||
|
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004473 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003690 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004449 |
|
|||
|
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007324 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.005938 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007324 |
|
|||
|
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003237 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004611 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004150 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004150 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007857 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004165 |
|
|||
|
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004020 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002840
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8369 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2676 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1407 % / 0.5917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6419
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.433498 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.696754 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.375896 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.375896 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.020315 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.020315 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.017518 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.017518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199266
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4018 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1206 % / 0.4776 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8902
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.690086 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.690086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003168 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003168 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004311 |
|
|||
|
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | -0.004165 |
|
|||
|
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.005066 |
|
|||
|
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.003587 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.008192 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.013211 |
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | -0.003562 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.003584 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.004720 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013577 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.012119 |
|
|||
|
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.009334 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.011569 |
|
|||
|
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004585 |
|
|||
|
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005788 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006240 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005251 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003859 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004288 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004295 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006904 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003103 |
|
|||
|
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003548 |
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.006858 |
|
|||
|
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005650 |
|
|||
|
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003551 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004311 |
|
|||
|
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.004165 |
|
|||
|
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005066 |
|
|||
|
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003587 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.008192 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.013211 |
|
|||
|
| 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | 0.003562 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003859 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004288 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004295 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006904 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004076 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.006858 |
|
|||
|
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003551 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003584 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.004720 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.008304 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.012119 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003608 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005650 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003103 |
|
|||
|
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003548 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.009334 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013577 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.011569 |
|
|||
|
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004585 |
|
|||
|
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005788 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006240 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005251 |
|
|||
|
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004250 |
|
|||
|
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.004250 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004603 |
|
|||
|
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004603 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011520 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.007539 |
|
|||
|
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003684 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006687 |
|
|||
|
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.006718 |
|
|||
|
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003538 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003396 |
|
|||
|
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004039 |
|
|||
|
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003707 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004774 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004289 |
|
|||
|
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004621 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004141 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007416 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.004300 |
|
|||
|
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.004372 |
|
|||
|
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003207 |
|
|||
|
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003332 |
|
|||
|
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.003698 |
|
|||
|
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005137 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.004318 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006122 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.008293 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008059 |
|
|||
|
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003689 |
|
|||
|
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005360 |
|
|||
|
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004095 |
|
|||
|
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003130 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.008701 |
|
|||
|
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003463 |
|
|||
|
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003328 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003665 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005210 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.007539 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011520 |
|
|||
|
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003684 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006687 |
|
|||
|
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006718 |
|
|||
|
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003538 |
|
|||
|
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003396 |
|
|||
|
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004039 |
|
|||
|
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003707 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004774 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004289 |
|
|||
|
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004621 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004141 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007416 |
|
|||
|
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.004300 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004372 |
|
|||
|
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.003698 |
|
|||
|
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003207 |
|
|||
|
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003332 |
|
|||
|
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005137 |
|
|||
|
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003665 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.008293 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.008059 |
|
|||
|
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004095 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004318 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006122 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003689 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005360 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003130 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008701 |
|
|||
|
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003463 |
|
|||
|
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003328 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005210 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004620 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006908 |
|
|||
|
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005013 |
|
|||
|
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006352 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004620 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006908 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005013 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.008304 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.004076 |
|
|||
|
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003608 |
|
|||
|
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006352 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199401
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003094
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6375763314 17.3493345177
|
|||
|
2 0.8920957594 24.2751604601
|
|||
|
3 1.1411203951 31.0514655011
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -107.083667884808634
|
|||
|
@@ 6 2 -106.829148456875842
|
|||
|
@@ 6 3 -106.580123821130613
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9711 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0289 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8806
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.968264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.047978 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.097753 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.063932 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041794 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.052668 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195930
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2752 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1435 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9930
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.977183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.040955 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.061445 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.063278 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.041638 |
|
|||
|
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.064123 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.052459 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.051236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196106
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.0515 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2835 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.971810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056889 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.054401 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.072797 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.054462 |
|
|||
|
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.046676 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.089004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195226
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043435
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5751419649 15.6504089808
|
|||
|
2 0.8786786688 23.9100628527
|
|||
|
3 1.1272523146 30.6740958348
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -107.146102251386168
|
|||
|
@@ 6 2 -106.842565547476198
|
|||
|
@@ 6 3 -106.593991901611574
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1753 % / 0.6988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.978536 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019800 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.034007 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022158 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199124
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018699
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0056 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1503 % / 0.8441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9782
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.987922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020639 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.032199 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.031783 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.020777 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.029963 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199003
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.6741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6814 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2397 % / 1.0790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6508
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.984928 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.024759 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.031180 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.038281 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.028836 |
|
|||
|
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.023822 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.031906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198677
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022966
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6375763314 17.3493345177
|
|||
|
2 0.8920957594 24.2751604601
|
|||
|
3 1.1411203951 31.0514655011
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -107.083667884808634
|
|||
|
@@ 7 2 -106.829148456875828
|
|||
|
@@ 7 3 -106.580123821130599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9711 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0289 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8806
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.968264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041794 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.097753 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.063932 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.047978 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.052668 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195930
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2752 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1435 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9930
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.977183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.041638 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.061445 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.063278 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.040955 |
|
|||
|
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.064123 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.052459 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.051236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196106
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.0515 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2835 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.971810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056889 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.054401 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.072797 |
|
|||
|
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.046676 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.054462 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.089004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195226
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043435
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5751419649 15.6504089808
|
|||
|
2 0.8786786688 23.9100628527
|
|||
|
3 1.1272523146 30.6740958348
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -107.146102251386168
|
|||
|
@@ 7 2 -106.842565547476198
|
|||
|
@@ 7 3 -106.593991901611588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1753 % / 0.6988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.978536 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022158 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.034007 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019800 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199124
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018699
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0056 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1503 % / 0.8441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9782
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.987922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.020777 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.032199 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.031783 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020639 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.029963 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199003
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.6741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6814 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2397 % / 1.0790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6508
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.984928 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.024759 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.031180 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.038281 |
|
|||
|
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.023822 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.028836 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.031906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198677
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022966
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8567664910 23.3138021646
|
|||
|
2 0.8594482428 23.3867763425
|
|||
|
3 1.3973576594 38.0240361498
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -106.864477725246630
|
|||
|
@@ 8 2 -106.861795973469455
|
|||
|
@@ 8 3 -106.323886556794335
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8188 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1812 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.689258 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.689258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.030184 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.030184 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197807
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029538
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3868 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6479 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3521 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3696
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.687175 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.687175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067398 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196619
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.0240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0469 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0217
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 2 1 | 8 | | 0.014798 |
|
|||
|
| 7 2 | 2 1 | 5 | | -0.014796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.242603 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.599489 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.219143 |
|
|||
|
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.242603 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.599489 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.219143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9659
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004331
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199953
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8220504261 22.3691299845
|
|||
|
2 0.8503760516 23.1399094643
|
|||
|
3 1.2320132793 33.5247866951
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -106.899193790141211
|
|||
|
@@ 8 2 -106.870868164590348
|
|||
|
@@ 8 3 -106.489230936927953
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4018 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1206 % / 0.4776 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8901
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.690085 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.690085 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003169 |
|
|||
|
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003169 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005066 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003847 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005164 |
|
|||
|
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004075 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005123 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004075 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005066 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008303 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005164 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003847 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004076 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003608 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005123 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004603 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004603 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004250 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004250 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011520 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007539 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006688 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006718 |
|
|||
|
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003538 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003396 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004038 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007416 |
|
|||
|
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003707 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004774 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004289 |
|
|||
|
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004621 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004141 |
|
|||
|
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003684 |
|
|||
|
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004302 |
|
|||
|
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004370 |
|
|||
|
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003207 |
|
|||
|
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003332 |
|
|||
|
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005137 |
|
|||
|
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003665 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003698 |
|
|||
|
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004318 |
|
|||
|
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006122 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.008296 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008058 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003687 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005360 |
|
|||
|
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004095 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008701 |
|
|||
|
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003463 |
|
|||
|
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003328 |
|
|||
|
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003130 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005210 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007539 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011520 |
|
|||
|
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003684 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006688 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006718 |
|
|||
|
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003538 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003396 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004038 |
|
|||
|
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003707 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004774 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004289 |
|
|||
|
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004621 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004141 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007416 |
|
|||
|
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004302 |
|
|||
|
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004370 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003698 |
|
|||
|
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003207 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003130 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.008296 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008058 |
|
|||
|
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004095 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008701 |
|
|||
|
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003463 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003687 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005360 |
|
|||
|
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003332 |
|
|||
|
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005137 |
|
|||
|
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004318 |
|
|||
|
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006122 |
|
|||
|
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003665 |
|
|||
|
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003328 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005210 |
|
|||
|
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004165 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004620 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006907 |
|
|||
|
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003587 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.011148 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004022 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006352 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003858 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004288 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.008194 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.013210 |
|
|||
|
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003561 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004295 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006904 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005013 |
|
|||
|
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003584 |
|
|||
|
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004720 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.011568 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003338 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006240 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005251 |
|
|||
|
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004311 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014547 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005636 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004584 |
|
|||
|
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005788 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006624 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005013 |
|
|||
|
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003584 |
|
|||
|
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004720 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004311 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004165 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008303 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.011148 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004022 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014547 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004620 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006907 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003587 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005636 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.008194 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.013210 |
|
|||
|
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003561 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.011568 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004076 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006624 |
|
|||
|
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003608 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006240 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005251 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004584 |
|
|||
|
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005788 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006352 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.003338 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003858 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004288 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004295 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006904 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199401
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9889 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1521 % / 0.8590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.692828 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.692828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.035104 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.035104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198986
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020111
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5248 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2548 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5540 % / 97.1911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1519
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.122877 |
|
|||
|
| 8 1 | 1 3 | 3 | | -0.085275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.669644 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.669644 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030032
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197732
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -107.7212442162370110
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -107.7255615265966071
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -107.7257327009024692
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -107.7258024765866651
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -107.7258040800274728
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -107.7258036920406283
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -107.7258037626250626
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -107.7258037569150275
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -107.725803756915
|
|||
|
Final 2-norm of the CC vector function: 7.14266891D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -107.4802994118
|
|||
|
|
|||
|
Total RSTAR energy: -107.7212442162
|
|||
|
|
|||
|
Total CC3 energy: -107.7258037569
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1995
|
|||
|
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= 1.092147
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8884044895 24.1747158967
|
|||
|
2 0.9714585378 26.4347315163
|
|||
|
3 1.0914390478 29.6995672713
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.837399267449911
|
|||
|
@@ 1 2 -106.754345219107094
|
|||
|
@@ 1 3 -106.634364709121911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4645 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5355 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5878
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.244855 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.921618 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.064333 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.049107 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.064629 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.061439 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.061439 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195412
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5136 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1505
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.914616 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.269968 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.051955 |
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.056828 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.051432 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.051432 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.051922 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.080010 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.047787 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.080010 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.047787 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.050469 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194436
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.6996 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4287 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5713 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1169
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.942059 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.067463 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.067463 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.072683 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.072683 |
|
|||
|
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.053907 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9540
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194349
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047207
|
|||
|
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= 1.091439
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.888404 24.174700
|
|||
|
2 0.971458 26.434715
|
|||
|
3 1.091439 29.699558
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -106.634365056156028
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4645 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5355 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5878
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.244854 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.921619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.064333 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.049107 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.064629 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.061439 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.061439 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049064 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195412
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5136 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1505
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.914617 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.269964 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.051955 |
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.056828 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.051432 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.051432 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.051922 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.080010 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.047787 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.080010 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.047787 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.050469 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194436
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.6996 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4287 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5713 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1169
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.942059 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.067463 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.067463 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.072683 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.072683 |
|
|||
|
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.053907 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9540
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194349
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047207
|
|||
|
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= 0.971458
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.888372 24.173845
|
|||
|
2 0.971454 26.434606
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -106.754349835833267
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1738 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4860 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5993
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.244958 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.921712 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.064212 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.049000 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.064386 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.061151 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.061151 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.048962 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195434
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042492
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5481 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4519 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.914802 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.270013 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.051811 |
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.056651 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.051106 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.051106 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.051782 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.079688 |
|
|||
|
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.047729 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.079688 |
|
|||
|
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.047729 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.050356 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194472
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046698
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.888372
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.888353 24.173315
|
|||
|
|
|||
|
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -106.837450736793897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6068
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.244910 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.921814 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.064131 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.048932 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.064233 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.060967 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.060967 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.048898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195448
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042426
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
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= 1.009152
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7896447056 21.4873254732
|
|||
|
2 0.9560435904 26.0152694594
|
|||
|
3 1.0092155776 27.4621528334
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -106.936159051322861
|
|||
|
@@ 1 2 -106.769760166531611
|
|||
|
@@ 1 3 -106.716588179289843
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4873 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3222 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1458 % / 0.5320 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1051
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.477911 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.846237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.017793 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017651 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.019454 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.019454 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199321
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016466
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2001 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3977 % / 1.4022 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3864
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.870030 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.441934 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.043912 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.030946 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.030946 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039580 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039580 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.027361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3626 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4642 % / 1.1731 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7507
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.900457 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.226250 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.226250 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.244726 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.035352 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.035352 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198356
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025592
|
|||
|
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= 1.009216
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.789645 21.487327
|
|||
|
2 0.956044 26.015273
|
|||
|
3 1.009216 27.462156
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -106.716588080371736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4873 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3222 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1458 % / 0.5320 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1051
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.477911 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.846237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.017793 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017651 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.019454 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.019454 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199321
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016466
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2001 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3977 % / 1.4022 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3864
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.870030 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.441934 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.043912 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.030946 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.030946 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039580 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039580 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.027361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3626 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4642 % / 1.1731 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7507
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.900456 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.226250 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.226250 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.244726 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.035352 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.035352 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198356
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025592
|
|||
|
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= 0.956044
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.789632 21.486985
|
|||
|
2 0.956033 26.014976
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -106.769770961989352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3232 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1455 % / 0.5313 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1140
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.477911 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.846251 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.017770 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017630 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.019429 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.019429 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017724 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199322
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016454
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0150 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2049 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3965 % / 1.3986 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3965
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.870068 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.441934 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.043849 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.030881 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.030881 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039520 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039520 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.027324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198197
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026796
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.789632
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.789600 21.486111
|
|||
|
|
|||
|
Converged root to diff. 0.000032 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -106.936203698687478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4861 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3266 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1446 % / 0.5289 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1446
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.477866 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.846312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.017688 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017561 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.019343 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.019343 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199325
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016413
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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= 1.204322
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6702683236 18.2389288781
|
|||
|
2 0.9051508002 24.6304061912
|
|||
|
3 1.2022330826 32.7144263218
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -107.055535433282813
|
|||
|
@@ 2 2 -106.820652956752468
|
|||
|
@@ 2 3 -106.523570674270800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3455
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.966143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.116251 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052409 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.077848 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046448 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.056730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194906
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3987 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.971987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.079675 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.047295 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047910 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.068228 |
|
|||
|
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.043666 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.071652 |
|
|||
|
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.044483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195345
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9423 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3327
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.969919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.064049 |
|
|||
|
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.051002 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.083413 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.074634 |
|
|||
|
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.064405 |
|
|||
|
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.064059 |
|
|||
|
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.053057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194877
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044979
|
|||
|
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= 1.202233
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.670268 18.238918
|
|||
|
2 0.905150 24.630376
|
|||
|
3 1.202234 32.714450
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -106.523569805254439
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3455
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.966143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.116251 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052409 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.077848 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046448 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.056730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194906
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3987 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.971987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.079675 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.047295 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047910 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.068228 |
|
|||
|
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.043666 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.071652 |
|
|||
|
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.044483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195345
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9423 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3327
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.969919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.064049 |
|
|||
|
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.051002 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.083413 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.074634 |
|
|||
|
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.064405 |
|
|||
|
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.064059 |
|
|||
|
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.053057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194877
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044979
|
|||
|
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= 0.905150
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.670277 18.239168
|
|||
|
2 0.905090 24.628747
|
|||
|
|
|||
|
Converged root to diff. 0.000060 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -106.820713929012811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0288 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3722
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.966463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.115221 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052277 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.077044 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046307 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.056364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194965
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6287 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4532 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5819
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.972277 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.079114 |
|
|||
|
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.046883 |
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047598 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.067674 |
|
|||
|
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.043539 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.071012 |
|
|||
|
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.044339 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042646
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.670277
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.670290 18.239508
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -107.055514139177305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2395 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0679 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.966679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.114522 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052173 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.076518 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046205 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.056127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195006
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044417
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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= 1.186663
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5688350425 15.4787888924
|
|||
|
2 0.8776438973 23.8819052894
|
|||
|
3 1.1850718879 32.2474464573
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -107.156968714459154
|
|||
|
@@ 2 2 -106.848159859597970
|
|||
|
@@ 2 3 -106.540731869042276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0600 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1642 % / 0.7758 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2656
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.979747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.020450 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020768 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.021015 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037748 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023338 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199058
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019391
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7573 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2481 % / 0.9947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.985746 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.027026 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.035694 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.035528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7221 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1890 % / 1.0889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7894
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.985483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.028250 |
|
|||
|
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.026260 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.031018 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.040421 |
|
|||
|
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.035492 |
|
|||
|
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.028446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198718
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022609
|
|||
|
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= 1.185072
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.568834 15.478755
|
|||
|
2 0.877642 23.881854
|
|||
|
3 1.185071 32.247423
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -106.540732727486869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0600 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1642 % / 0.7758 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2656
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.979747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.020450 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020768 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.021015 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037748 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023338 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199058
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019391
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7573 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2481 % / 0.9947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.985746 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.027026 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.035694 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.035528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7221 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1890 % / 1.0889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7894
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.985483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.028250 |
|
|||
|
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.026260 |
|
|||
|
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.031018 |
|
|||
|
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.040421 |
|
|||
|
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.035492 |
|
|||
|
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.028446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198718
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022609
|
|||
|
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= 0.877642
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.568817 15.478289
|
|||
|
2 0.877591 23.880461
|
|||
|
|
|||
|
Converged root to diff. 0.000051 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -106.848212931548517
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0692 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1626 % / 0.7682 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3167
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.979820 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.020270 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020715 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.020811 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037413 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023273 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199067
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7718 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2448 % / 0.9833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9679
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.985832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026886 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.035418 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.035228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198768
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022164
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.568817
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.568812 15.478161
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -107.156991796434212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0770 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1613 % / 0.7617 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3606
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.979887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.020123 |
|
|||
|
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020673 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.020642 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037121 |
|
|||
|
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023209 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026639 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199075
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019215
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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= 1.204322
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6702683236 18.2389288781
|
|||
|
2 0.9051508002 24.6304061912
|
|||
|
3 1.2022330826 32.7144263218
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -107.055535433282813
|
|||
|
@@ 3 2 -106.820652956752454
|
|||
|
@@ 3 3 -106.523570674270815
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3455
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.966143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.077848 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046448 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.116251 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052409 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.056730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194906
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3987 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.971987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.079675 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.047295 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047910 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.071652 |
|
|||
|
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.044483 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.068228 |
|
|||
|
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.043666 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195345
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9423 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3327
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.969919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.064049 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.083413 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.074634 |
|
|||
|
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.051002 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.064405 |
|
|||
|
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.064059 |
|
|||
|
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.053057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194877
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044979
|
|||
|
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= 1.202233
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.670268 18.238918
|
|||
|
2 0.905150 24.630376
|
|||
|
3 1.202234 32.714450
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -106.523569805254439
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3455
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.966143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.077848 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046448 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.116251 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052409 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.056730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194906
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3987 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.971987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.079675 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.047295 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047910 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.071652 |
|
|||
|
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.044483 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.068228 |
|
|||
|
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.043666 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195345
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9423 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3327
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.969919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.064049 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.083413 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.074634 |
|
|||
|
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.051002 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.064405 |
|
|||
|
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.064059 |
|
|||
|
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.053057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194877
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044979
|
|||
|
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= 0.905150
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.670277 18.239168
|
|||
|
2 0.905090 24.628747
|
|||
|
|
|||
|
Converged root to diff. 0.000060 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -106.820713929012797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0288 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3722
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.966463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.077044 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046307 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.115221 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052277 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.056364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194965
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6287 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4532 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5819
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.972277 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.079114 |
|
|||
|
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.046883 |
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047598 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.071012 |
|
|||
|
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.044339 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.067674 |
|
|||
|
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.043539 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042646
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.670277
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.670290 18.239508
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -107.055514139177305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2395 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0679 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.966679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.076518 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046205 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.114522 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052173 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.056127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195006
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044417
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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= 1.186663
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5688350425 15.4787888924
|
|||
|
2 0.8776438973 23.8819052894
|
|||
|
3 1.1850718879 32.2474464573
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -107.156968714459140
|
|||
|
@@ 3 2 -106.848159859597956
|
|||
|
@@ 3 3 -106.540731869042276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0600 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1642 % / 0.7758 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2656
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.979747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037748 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023338 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.020450 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020768 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026969 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.021015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199058
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019391
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7573 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2481 % / 0.9947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.985746 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.027026 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.035528 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.035694 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7221 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1890 % / 1.0889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7894
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.985483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.028250 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.031018 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.040421 |
|
|||
|
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.026260 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.035492 |
|
|||
|
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.028446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198718
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022609
|
|||
|
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= 1.185072
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.568834 15.478755
|
|||
|
2 0.877642 23.881854
|
|||
|
3 1.185071 32.247423
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -106.540732727486883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0600 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1642 % / 0.7758 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2656
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.979747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037748 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023338 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.020450 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020768 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026969 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.021015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199058
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019391
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7573 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2481 % / 0.9947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.985746 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.027026 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.035528 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.035694 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7221 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1890 % / 1.0889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7894
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.985483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.028250 |
|
|||
|
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.031018 |
|
|||
|
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.040421 |
|
|||
|
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.026260 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.035492 |
|
|||
|
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.028446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198718
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022609
|
|||
|
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= 0.877642
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.568817 15.478289
|
|||
|
2 0.877591 23.880461
|
|||
|
|
|||
|
Converged root to diff. 0.000051 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -106.848212931548503
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0692 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1626 % / 0.7682 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3167
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.979820 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037413 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023273 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.020270 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020715 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026789 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.020811 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199067
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7718 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2448 % / 0.9833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9679
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.985832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026886 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.035228 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.035418 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198768
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022164
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.568817
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.568812 15.478161
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -107.156991796434212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0770 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1613 % / 0.7617 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3606
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.979887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037121 |
|
|||
|
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023209 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.020123 |
|
|||
|
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020673 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026639 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.020642 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199075
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019215
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
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= 1.237136
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1326270351 30.8203494193
|
|||
|
2 1.1365205050 30.9262961250
|
|||
|
3 1.1639229778 31.6719553387
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.593176721791735
|
|||
|
@@ 4 2 -106.589283251879735
|
|||
|
@@ 4 3 -106.561880779152219
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2212 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7788 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0462
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.693608 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.693608 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042456 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040657 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040657 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042456 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196185
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0635 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9365 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9400
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.693049 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.693049 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.043264 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.043264 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043295 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196024
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4451 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5549 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0669
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 3 | | -0.052760 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.038184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.676294 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.682878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013343
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199554
|
|||
|
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= 1.163923
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.132669 30.821499
|
|||
|
2 1.136563 30.927456
|
|||
|
3 1.165351 31.710812
|
|||
|
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= 1.165351
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.132669 30.821485
|
|||
|
2 1.136563 30.927441
|
|||
|
3 1.165324 31.710069
|
|||
|
|
|||
|
Converged root to diff. 0.000027 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -106.560480116350263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8215 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2332 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0545
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.693652 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.693652 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042401 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040601 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040601 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196197
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0768 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9232 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.693097 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.693097 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.043079 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.043079 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043116 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196037
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039614
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.7101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4460 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5540 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0669
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 3 | | -0.052917 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.038264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.676569 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.682427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9632
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013356
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199554
|
|||
|
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= 1.136563
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.132685 30.821935
|
|||
|
2 1.136579 30.927892
|
|||
|
|
|||
|
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -106.589224604583535
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0574
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.693667 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.693667 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042383 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040585 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040585 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042383 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196201
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038795
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9279 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0815 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9517
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.693114 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.693114 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.043020 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.043020 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043051 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196042
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039591
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.132685
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.132687 30.821973
|
|||
|
|
|||
|
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 -106.593117049117311
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8220 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0574
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.693667 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.693667 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042383 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040585 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040585 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042383 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196201
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038795
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
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= 1.209539
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1115284909 30.2462288255
|
|||
|
2 1.1355596943 30.9001511339
|
|||
|
3 1.1379019191 30.9638863150
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -106.614275266041162
|
|||
|
@@ 4 2 -106.590244062653937
|
|||
|
@@ 4 3 -106.587901837772193
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.2462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9608 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1714 % / 0.8679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7583
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.703353 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.703353 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004315 |
|
|||
|
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004529 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004315 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005061 |
|
|||
|
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004529 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005061 |
|
|||
|
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005694 |
|
|||
|
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008678 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005830 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011315 |
|
|||
|
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007536 |
|
|||
|
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004845 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006987 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011993 |
|
|||
|
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007992 |
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019073 |
|
|||
|
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008039 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005830 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011315 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004845 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005694 |
|
|||
|
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007536 |
|
|||
|
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008678 |
|
|||
|
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004248 |
|
|||
|
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007271 |
|
|||
|
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004248 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008707 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007271 |
|
|||
|
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007064 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011823 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.016644 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006987 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011993 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019073 |
|
|||
|
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007992 |
|
|||
|
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008039 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.007064 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011823 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016644 |
|
|||
|
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006090 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004089 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007214 |
|
|||
|
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004282 |
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017092 |
|
|||
|
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004491 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015348 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.011079 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.018007 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005368 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008449 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.012361 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.015239 |
|
|||
|
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004755 |
|
|||
|
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005415 |
|
|||
|
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012348 |
|
|||
|
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004471 |
|
|||
|
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005404 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004089 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007214 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004282 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012361 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.015239 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012348 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004471 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005404 |
|
|||
|
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006090 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015348 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017092 |
|
|||
|
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004491 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011079 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.018007 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005368 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.008449 |
|
|||
|
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004755 |
|
|||
|
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005415 |
|
|||
|
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006145 |
|
|||
|
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005991 |
|
|||
|
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005373 |
|
|||
|
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004324 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020088 |
|
|||
|
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009131 |
|
|||
|
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.006145 |
|
|||
|
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005991 |
|
|||
|
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004474 |
|
|||
|
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004595 |
|
|||
|
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004209 |
|
|||
|
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005373 |
|
|||
|
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004324 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020088 |
|
|||
|
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009131 |
|
|||
|
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004595 |
|
|||
|
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004209 |
|
|||
|
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004474 |
|
|||
|
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006449 |
|
|||
|
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006449 |
|
|||
|
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005799 |
|
|||
|
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006909 |
|
|||
|
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005214 |
|
|||
|
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004185 |
|
|||
|
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007134 |
|
|||
|
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004697 |
|
|||
|
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006988 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.010386 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007780 |
|
|||
|
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008416 |
|
|||
|
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.007134 |
|
|||
|
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004697 |
|
|||
|
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008416 |
|
|||
|
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.005799 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006988 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.010386 |
|
|||
|
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.007780 |
|
|||
|
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.006909 |
|
|||
|
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005214 |
|
|||
|
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004185 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9994
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198958
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004078
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9002 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.3317 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8783 % / 94.7900 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.147165 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.147165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.654791 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.669036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9590
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041625
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195620
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9639 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4884 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1864 % / 1.3252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0719
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.701741 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.701741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.044510 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.034770 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198483
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024589
|
|||
|
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= 1.137902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.111563 30.247166
|
|||
|
2 1.136923 30.937246
|
|||
|
3 1.137984 30.966111
|
|||
|
|
|||
|
Converged root to diff. -0.000082 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -106.587820091554889
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.2472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9640 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1708 % / 0.8652 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7736
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.703364 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.703364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004313 |
|
|||
|
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004529 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004313 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005064 |
|
|||
|
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004529 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005064 |
|
|||
|
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005684 |
|
|||
|
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008676 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005829 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011310 |
|
|||
|
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007521 |
|
|||
|
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004845 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006977 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011981 |
|
|||
|
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007989 |
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018999 |
|
|||
|
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008023 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005829 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011310 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004845 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005684 |
|
|||
|
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007521 |
|
|||
|
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008676 |
|
|||
|
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004247 |
|
|||
|
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007267 |
|
|||
|
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004247 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008703 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007267 |
|
|||
|
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007044 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011793 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.016613 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006977 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011981 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018999 |
|
|||
|
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007989 |
|
|||
|
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008023 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.007044 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011793 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016613 |
|
|||
|
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006087 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004088 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007211 |
|
|||
|
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004282 |
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017064 |
|
|||
|
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004492 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015325 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.011052 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.017975 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005364 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008446 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.012332 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.015212 |
|
|||
|
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004753 |
|
|||
|
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005412 |
|
|||
|
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012331 |
|
|||
|
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004468 |
|
|||
|
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005394 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004088 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007211 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004282 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012332 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.015212 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012331 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004468 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005394 |
|
|||
|
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006087 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015325 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017064 |
|
|||
|
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004492 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011052 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.017975 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005364 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.008446 |
|
|||
|
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004753 |
|
|||
|
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005412 |
|
|||
|
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006136 |
|
|||
|
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005990 |
|
|||
|
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005370 |
|
|||
|
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004322 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020032 |
|
|||
|
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009120 |
|
|||
|
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.006136 |
|
|||
|
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005990 |
|
|||
|
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004473 |
|
|||
|
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004586 |
|
|||
|
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004208 |
|
|||
|
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005370 |
|
|||
|
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004322 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020032 |
|
|||
|
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009120 |
|
|||
|
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004586 |
|
|||
|
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004208 |
|
|||
|
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004473 |
|
|||
|
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006451 |
|
|||
|
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006451 |
|
|||
|
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005789 |
|
|||
|
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006903 |
|
|||
|
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005214 |
|
|||
|
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004180 |
|
|||
|
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007117 |
|
|||
|
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004693 |
|
|||
|
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006980 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.010375 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007779 |
|
|||
|
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008402 |
|
|||
|
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.007117 |
|
|||
|
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004693 |
|
|||
|
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008402 |
|
|||
|
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.005789 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006980 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.010375 |
|
|||
|
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.007779 |
|
|||
|
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.006903 |
|
|||
|
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005214 |
|
|||
|
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9994
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198961
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004071
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9372 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.1290 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7663 % / 80.1047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4864
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.309265 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.309265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.600251 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.615207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0694 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1981 % / 2.7326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7552
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.696668 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.696668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.094899 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.086160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197048
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034238
|
|||
|
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= 1.136923
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.111563 30.247160
|
|||
|
2 1.136938 30.937656
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -106.588865800525426
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.2472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9640 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1708 % / 0.8652 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7736
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.703364 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.703364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004313 |
|
|||
|
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004529 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004313 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005064 |
|
|||
|
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004529 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005064 |
|
|||
|
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005684 |
|
|||
|
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008676 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005829 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011310 |
|
|||
|
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007521 |
|
|||
|
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004845 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006977 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011981 |
|
|||
|
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007989 |
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018999 |
|
|||
|
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008023 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005829 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011310 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004845 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005684 |
|
|||
|
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007521 |
|
|||
|
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008676 |
|
|||
|
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004247 |
|
|||
|
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007267 |
|
|||
|
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004247 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008703 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007267 |
|
|||
|
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007044 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011793 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.016613 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006977 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011981 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018999 |
|
|||
|
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007989 |
|
|||
|
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008023 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.007044 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011793 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016613 |
|
|||
|
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006087 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004088 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007211 |
|
|||
|
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004282 |
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017064 |
|
|||
|
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004492 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015325 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.011052 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.017975 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005364 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008446 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.012332 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.015212 |
|
|||
|
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004753 |
|
|||
|
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005412 |
|
|||
|
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012331 |
|
|||
|
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004468 |
|
|||
|
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005394 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004088 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007211 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004282 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012332 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.015212 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012331 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004468 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005394 |
|
|||
|
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006087 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015325 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017064 |
|
|||
|
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004492 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011052 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.017975 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005364 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.008446 |
|
|||
|
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004753 |
|
|||
|
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005412 |
|
|||
|
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006136 |
|
|||
|
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005990 |
|
|||
|
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005370 |
|
|||
|
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004322 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020032 |
|
|||
|
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009120 |
|
|||
|
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.006136 |
|
|||
|
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005990 |
|
|||
|
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004473 |
|
|||
|
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004586 |
|
|||
|
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004208 |
|
|||
|
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005370 |
|
|||
|
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004322 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020032 |
|
|||
|
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009120 |
|
|||
|
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004586 |
|
|||
|
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004208 |
|
|||
|
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004473 |
|
|||
|
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006451 |
|
|||
|
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006451 |
|
|||
|
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005789 |
|
|||
|
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006903 |
|
|||
|
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005214 |
|
|||
|
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004180 |
|
|||
|
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007117 |
|
|||
|
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004693 |
|
|||
|
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006980 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.010375 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007779 |
|
|||
|
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008402 |
|
|||
|
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.007117 |
|
|||
|
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004693 |
|
|||
|
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008402 |
|
|||
|
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.005789 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006980 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.010375 |
|
|||
|
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.007779 |
|
|||
|
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.006903 |
|
|||
|
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005214 |
|
|||
|
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9994
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198961
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004071
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9377 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.1290 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7663 % / 80.1047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4864
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.309265 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.309265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.600251 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.615207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179857
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.111563
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.111577 30.247536
|
|||
|
|
|||
|
Converged root to diff. -0.000014 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -106.614227232783392
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.2475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9652 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1706 % / 0.8642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7795
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.703368 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.703368 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004312 |
|
|||
|
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004529 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004312 |
|
|||
|
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005064 |
|
|||
|
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004529 |
|
|||
|
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005064 |
|
|||
|
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005680 |
|
|||
|
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008674 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005827 |
|
|||
|
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011308 |
|
|||
|
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007516 |
|
|||
|
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004845 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006974 |
|
|||
|
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011978 |
|
|||
|
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007988 |
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018968 |
|
|||
|
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008015 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005827 |
|
|||
|
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011308 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004845 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005680 |
|
|||
|
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007516 |
|
|||
|
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008674 |
|
|||
|
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004246 |
|
|||
|
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007266 |
|
|||
|
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004246 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008701 |
|
|||
|
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007266 |
|
|||
|
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007036 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011782 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.016602 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006974 |
|
|||
|
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011978 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018968 |
|
|||
|
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007988 |
|
|||
|
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008015 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.007036 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011782 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016602 |
|
|||
|
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006086 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004087 |
|
|||
|
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007210 |
|
|||
|
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004282 |
|
|||
|
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017057 |
|
|||
|
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004492 |
|
|||
|
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015319 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.011042 |
|
|||
|
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.017964 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005363 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008445 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.012322 |
|
|||
|
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.015203 |
|
|||
|
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004752 |
|
|||
|
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005411 |
|
|||
|
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012326 |
|
|||
|
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004467 |
|
|||
|
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005391 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004087 |
|
|||
|
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007210 |
|
|||
|
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004282 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012322 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.015203 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012326 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004467 |
|
|||
|
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005391 |
|
|||
|
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006086 |
|
|||
|
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015319 |
|
|||
|
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017057 |
|
|||
|
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004492 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011042 |
|
|||
|
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.017964 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005363 |
|
|||
|
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.008445 |
|
|||
|
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004752 |
|
|||
|
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005411 |
|
|||
|
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006130 |
|
|||
|
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005989 |
|
|||
|
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005370 |
|
|||
|
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004322 |
|
|||
|
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020005 |
|
|||
|
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009113 |
|
|||
|
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.006130 |
|
|||
|
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005989 |
|
|||
|
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004473 |
|
|||
|
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004582 |
|
|||
|
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004208 |
|
|||
|
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005370 |
|
|||
|
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004322 |
|
|||
|
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020005 |
|
|||
|
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009113 |
|
|||
|
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004582 |
|
|||
|
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004208 |
|
|||
|
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004473 |
|
|||
|
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006452 |
|
|||
|
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006452 |
|
|||
|
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005784 |
|
|||
|
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006902 |
|
|||
|
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005213 |
|
|||
|
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004178 |
|
|||
|
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007108 |
|
|||
|
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004691 |
|
|||
|
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006977 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.010373 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007779 |
|
|||
|
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008396 |
|
|||
|
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.007108 |
|
|||
|
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004691 |
|
|||
|
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008396 |
|
|||
|
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.005784 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006977 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.010373 |
|
|||
|
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.007779 |
|
|||
|
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.006902 |
|
|||
|
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005213 |
|
|||
|
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9994
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198963
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004069
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.956233
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8578647675 23.3436877893
|
|||
|
2 0.8632208097 23.4894331097
|
|||
|
3 0.9560285391 26.0148598919
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -106.867938989390922
|
|||
|
@@ 5 2 -106.862582947255447
|
|||
|
@@ 5 3 -106.769775217862318
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3437 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0344 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.684946 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.684946 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079074 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079074 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195994
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4894 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2797 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4928
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.348097 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.884986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.081059 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.047033 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.093649 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.044820 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.049903 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.044820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195223
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043452
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0149 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0662 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3896
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | 0.717972 |
|
|||
|
| 1 5 | 2 2 | 31 | | -0.310127 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.400162 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.400162 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.078228 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.078228 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.070095 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.046952 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.046952 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195004
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044424
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.956029
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.857865 23.343691
|
|||
|
2 0.863221 23.489431
|
|||
|
3 0.956029 26.014859
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -106.769775243103510
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3437 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0344 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.684946 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.684946 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079074 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079074 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195994
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4894 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2797 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4928
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.348097 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.884986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.081059 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.047033 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.093649 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.044820 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.049903 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.044820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195223
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043452
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0149 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0662 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3896
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | 0.717972 |
|
|||
|
| 1 5 | 2 2 | 31 | | -0.310127 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.400162 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.400162 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.078228 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.078228 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.070095 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.046952 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.046952 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195004
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044424
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.863221
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.857933 23.345546
|
|||
|
2 0.863222 23.489454
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -106.862582172763283
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0527 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9329
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.685012 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.685012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078717 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078717 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196013
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2953 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5006
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.348029 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.885103 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.080913 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.046957 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.093434 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.044693 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.049861 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.044693 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195239
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043380
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.857933
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.857936 23.345621
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -106.867867928337233
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0527 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9329
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.685012 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.685012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078717 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078717 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196013
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039736
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.822051
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7744222758 21.0731020874
|
|||
|
2 0.8025040685 21.8372465391
|
|||
|
3 0.8222713613 22.3751419380
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -106.951381481119228
|
|||
|
@@ 5 2 -106.923299688373334
|
|||
|
@@ 5 3 -106.903532395586097
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4410 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1393 % / 0.4198 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.271908 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.441281 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.573239 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.573239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.006015 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.010096 |
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.011125 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.011125 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.003918 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006355 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.008505 |
|
|||
|
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.007587 |
|
|||
|
| 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.003807 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003189 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003993 |
|
|||
|
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004328 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006502 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.009150 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003450 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003671 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012100 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009744 |
|
|||
|
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004914 |
|
|||
|
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004435 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.012917 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003125 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.006464 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004259 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005677 |
|
|||
|
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003057 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003189 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003993 |
|
|||
|
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004328 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006502 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009150 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.006464 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004259 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005677 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004379 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.004635 |
|
|||
|
| 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.003999 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.007731 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003450 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003671 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009086 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009744 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004098 |
|
|||
|
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003057 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006217 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012100 |
|
|||
|
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.003772 |
|
|||
|
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004914 |
|
|||
|
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004435 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.012917 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003125 |
|
|||
|
| 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.005796 |
|
|||
|
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.007097 |
|
|||
|
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.007097 |
|
|||
|
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003663 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004080 |
|
|||
|
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003663 |
|
|||
|
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004080 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009831 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009831 |
|
|||
|
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003450 |
|
|||
|
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003450 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005992 |
|
|||
|
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006019 |
|
|||
|
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003713 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004030 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003631 |
|
|||
|
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003520 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003918 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005414 |
|
|||
|
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005414 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.003052 |
|
|||
|
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.008237 |
|
|||
|
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007520 |
|
|||
|
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003476 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003840 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004675 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.010261 |
|
|||
|
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004564 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007613 |
|
|||
|
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007613 |
|
|||
|
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003289 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006080 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004711 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009831 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009831 |
|
|||
|
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003450 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005992 |
|
|||
|
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006019 |
|
|||
|
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003713 |
|
|||
|
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005414 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004030 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003631 |
|
|||
|
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003520 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003918 |
|
|||
|
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003450 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005414 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.003052 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.008237 |
|
|||
|
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007520 |
|
|||
|
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003476 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.010261 |
|
|||
|
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004564 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003840 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004675 |
|
|||
|
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007613 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006080 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007613 |
|
|||
|
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003289 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004711 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004328 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004328 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009086 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004379 |
|
|||
|
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004098 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199440
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002991
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8372 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1665 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1607 % / 0.6728 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.434194 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.695026 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.375947 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.375947 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.022391 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.022391 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.019073 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.019073 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199165
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018259
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3345 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1371 % / 0.5284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2169
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.689843 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.689843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004746 |
|
|||
|
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | -0.004355 |
|
|||
|
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.005197 |
|
|||
|
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.003627 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.009444 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.014815 |
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | 0.003361 |
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | -0.003768 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.003631 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.004787 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.014802 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.013672 |
|
|||
|
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.009371 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.012802 |
|
|||
|
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004832 |
|
|||
|
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005899 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006523 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005325 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.004052 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004434 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004476 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007155 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003326 |
|
|||
|
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003554 |
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.007037 |
|
|||
|
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005656 |
|
|||
|
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003541 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004746 |
|
|||
|
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.004355 |
|
|||
|
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005197 |
|
|||
|
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003627 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.009444 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.014815 |
|
|||
|
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.003361 |
|
|||
|
| 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | 0.003768 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.004052 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004434 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004476 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007155 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004354 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.007037 |
|
|||
|
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003541 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003631 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.004787 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009317 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.013672 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003650 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005656 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003326 |
|
|||
|
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003554 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.009371 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.014802 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.012802 |
|
|||
|
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004832 |
|
|||
|
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005899 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006523 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005325 |
|
|||
|
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004432 |
|
|||
|
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.004432 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004616 |
|
|||
|
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004616 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011869 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.007784 |
|
|||
|
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003728 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.007119 |
|
|||
|
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.006931 |
|
|||
|
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003782 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003443 |
|
|||
|
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004067 |
|
|||
|
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003925 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004994 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004419 |
|
|||
|
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.005037 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004173 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007584 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.004634 |
|
|||
|
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.004730 |
|
|||
|
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003307 |
|
|||
|
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003347 |
|
|||
|
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.003780 |
|
|||
|
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005187 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.004389 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006300 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.009313 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008755 |
|
|||
|
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003953 |
|
|||
|
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005572 |
|
|||
|
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004168 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.008896 |
|
|||
|
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003520 |
|
|||
|
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003354 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003662 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005261 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.007784 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011869 |
|
|||
|
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003728 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.007119 |
|
|||
|
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006931 |
|
|||
|
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003782 |
|
|||
|
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003443 |
|
|||
|
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004067 |
|
|||
|
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003925 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004994 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004419 |
|
|||
|
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.005037 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004173 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007584 |
|
|||
|
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.004634 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004730 |
|
|||
|
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.003780 |
|
|||
|
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003307 |
|
|||
|
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003347 |
|
|||
|
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005187 |
|
|||
|
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003662 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.009313 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.008755 |
|
|||
|
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004168 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004389 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006300 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003953 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005572 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008896 |
|
|||
|
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003520 |
|
|||
|
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003354 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005261 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004705 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.007163 |
|
|||
|
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005198 |
|
|||
|
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006492 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004705 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.007163 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005198 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009317 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.004354 |
|
|||
|
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003650 |
|
|||
|
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199333
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003263
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.822271
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.774422 21.073106
|
|||
|
2 0.802504 21.837250
|
|||
|
3 0.822271 22.375144
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -106.903532307456629
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4410 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1393 % / 0.4198 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.271907 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.441280 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.573240 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.573240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.006015 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.010096 |
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.011125 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.011125 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.003918 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006355 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.008505 |
|
|||
|
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.007587 |
|
|||
|
| 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.003807 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003189 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003993 |
|
|||
|
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004328 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006502 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.009150 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003450 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003671 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012100 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009744 |
|
|||
|
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004914 |
|
|||
|
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004435 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.012917 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003125 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.006464 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004259 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005677 |
|
|||
|
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003057 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003189 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003993 |
|
|||
|
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004328 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006502 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009150 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.006464 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004259 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005677 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004379 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.004635 |
|
|||
|
| 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.003999 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.007731 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003450 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003671 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009086 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009744 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004098 |
|
|||
|
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003057 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006217 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012100 |
|
|||
|
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.003772 |
|
|||
|
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004914 |
|
|||
|
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004435 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.012917 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003125 |
|
|||
|
| 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.005796 |
|
|||
|
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.007097 |
|
|||
|
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.007097 |
|
|||
|
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003663 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004080 |
|
|||
|
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003663 |
|
|||
|
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004080 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009831 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009831 |
|
|||
|
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003450 |
|
|||
|
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003450 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005992 |
|
|||
|
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006019 |
|
|||
|
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003713 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004030 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003631 |
|
|||
|
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003520 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003918 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005414 |
|
|||
|
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005414 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.003052 |
|
|||
|
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.008237 |
|
|||
|
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007520 |
|
|||
|
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003476 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003840 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004675 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.010261 |
|
|||
|
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004564 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007613 |
|
|||
|
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007613 |
|
|||
|
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003289 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006080 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004711 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009831 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009831 |
|
|||
|
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003450 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005992 |
|
|||
|
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006019 |
|
|||
|
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003713 |
|
|||
|
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005414 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004030 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003631 |
|
|||
|
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003520 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003918 |
|
|||
|
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003450 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005414 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.003052 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.008237 |
|
|||
|
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007520 |
|
|||
|
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003476 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.010261 |
|
|||
|
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004564 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003840 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004675 |
|
|||
|
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007613 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006080 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007613 |
|
|||
|
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003289 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004711 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004328 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004328 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009086 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004379 |
|
|||
|
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004098 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199440
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002991
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8373 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1665 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1607 % / 0.6728 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.434194 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.695026 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.375947 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.375947 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.022391 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.022391 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.019073 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.019073 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199165
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018259
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3345 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1371 % / 0.5284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2169
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.689843 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.689843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004746 |
|
|||
|
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | -0.004355 |
|
|||
|
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.005197 |
|
|||
|
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.003627 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.009444 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.014815 |
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | 0.003361 |
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | -0.003768 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.003631 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.004787 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.014802 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.013672 |
|
|||
|
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.009371 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.012802 |
|
|||
|
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004832 |
|
|||
|
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005899 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006523 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005325 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.004052 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004434 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004476 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007155 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003326 |
|
|||
|
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003554 |
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.007037 |
|
|||
|
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005656 |
|
|||
|
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003541 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004746 |
|
|||
|
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.004355 |
|
|||
|
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005197 |
|
|||
|
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003627 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.009444 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.014815 |
|
|||
|
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.003361 |
|
|||
|
| 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | 0.003768 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.004052 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004434 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004476 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007155 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004354 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.007037 |
|
|||
|
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003541 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003631 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.004787 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009317 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.013672 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003650 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005656 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003326 |
|
|||
|
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003554 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.009371 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.014802 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.012802 |
|
|||
|
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004832 |
|
|||
|
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005899 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006523 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005325 |
|
|||
|
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004432 |
|
|||
|
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.004432 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004616 |
|
|||
|
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004616 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011869 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.007784 |
|
|||
|
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003728 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.007119 |
|
|||
|
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.006931 |
|
|||
|
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003782 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003443 |
|
|||
|
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004067 |
|
|||
|
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003925 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004994 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004419 |
|
|||
|
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.005037 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004173 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007584 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.004634 |
|
|||
|
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.004730 |
|
|||
|
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003307 |
|
|||
|
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003347 |
|
|||
|
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.003780 |
|
|||
|
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005187 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.004389 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006300 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.009313 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008755 |
|
|||
|
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003953 |
|
|||
|
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005572 |
|
|||
|
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004168 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.008896 |
|
|||
|
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003520 |
|
|||
|
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003354 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003662 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005261 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.007784 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011869 |
|
|||
|
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003728 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.007119 |
|
|||
|
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006931 |
|
|||
|
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003782 |
|
|||
|
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003443 |
|
|||
|
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004067 |
|
|||
|
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003925 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004994 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004419 |
|
|||
|
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.005037 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004173 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007584 |
|
|||
|
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.004634 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004730 |
|
|||
|
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.003780 |
|
|||
|
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003307 |
|
|||
|
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003347 |
|
|||
|
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005187 |
|
|||
|
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003662 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.009313 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.008755 |
|
|||
|
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004168 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004389 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006300 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003953 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005572 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008896 |
|
|||
|
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003520 |
|
|||
|
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003354 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005261 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004705 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.007163 |
|
|||
|
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005198 |
|
|||
|
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006492 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004705 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.007163 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005198 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009317 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.004354 |
|
|||
|
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003650 |
|
|||
|
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199333
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003263
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.802504
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.774411 21.072795
|
|||
|
2 0.802493 21.836936
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -106.923311088746416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4410 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1393 % / 0.4198 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.271993 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.441417 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.573166 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.573166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.006017 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.010099 |
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.011128 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.011128 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.003919 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006357 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.008508 |
|
|||
|
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.007590 |
|
|||
|
| 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.003808 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003188 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003993 |
|
|||
|
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004327 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006501 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.009148 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003450 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003670 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012098 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009743 |
|
|||
|
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004914 |
|
|||
|
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004434 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.012919 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003124 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.006464 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004259 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005676 |
|
|||
|
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003056 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003188 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003993 |
|
|||
|
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004327 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006501 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009148 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.006464 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004259 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005676 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004379 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.004637 |
|
|||
|
| 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.004000 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.007733 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003450 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003670 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009085 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009743 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004097 |
|
|||
|
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003056 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006217 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012098 |
|
|||
|
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.003773 |
|
|||
|
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004914 |
|
|||
|
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004434 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.012919 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003124 |
|
|||
|
| 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.005798 |
|
|||
|
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.007097 |
|
|||
|
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.007097 |
|
|||
|
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003663 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004080 |
|
|||
|
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003663 |
|
|||
|
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004080 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009830 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009830 |
|
|||
|
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003450 |
|
|||
|
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003450 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005991 |
|
|||
|
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006019 |
|
|||
|
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003712 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004029 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003630 |
|
|||
|
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003519 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003917 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005413 |
|
|||
|
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005413 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.003053 |
|
|||
|
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.008238 |
|
|||
|
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007523 |
|
|||
|
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003476 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003840 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004674 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.010261 |
|
|||
|
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004564 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007612 |
|
|||
|
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007612 |
|
|||
|
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003289 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006079 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004711 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009830 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009830 |
|
|||
|
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003450 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005991 |
|
|||
|
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006019 |
|
|||
|
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003712 |
|
|||
|
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005413 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004029 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003630 |
|
|||
|
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003519 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003917 |
|
|||
|
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003450 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005413 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.003053 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.008238 |
|
|||
|
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007523 |
|
|||
|
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003476 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.010261 |
|
|||
|
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004564 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003840 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004674 |
|
|||
|
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007612 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006079 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007612 |
|
|||
|
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003289 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004711 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004327 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004327 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009085 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004379 |
|
|||
|
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004097 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199440
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002991
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8369 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1665 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1607 % / 0.6728 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.434187 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.695016 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.375961 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.375961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.022391 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.022391 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.019073 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.019073 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199165
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018259
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.774411
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.774413 21.072850
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -106.951390737477794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0729 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4416 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1391 % / 0.4193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3449
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 30 | | -0.271977 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.441439 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.573167 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.573167 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.006010 |
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.010090 |
|
|||
|
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.011118 |
|
|||
|
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.011118 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.003918 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006355 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.008498 |
|
|||
|
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.007588 |
|
|||
|
| 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.003807 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003184 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003989 |
|
|||
|
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004326 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006494 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.009134 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003449 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003670 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012088 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009733 |
|
|||
|
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004911 |
|
|||
|
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004434 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.012912 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003124 |
|
|||
|
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.006460 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004257 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005674 |
|
|||
|
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003056 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003184 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003989 |
|
|||
|
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004326 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006494 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009134 |
|
|||
|
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.006460 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004257 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005674 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004375 |
|
|||
|
| 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.004634 |
|
|||
|
| 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.004001 |
|
|||
|
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.007727 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003449 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003670 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009075 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009733 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004097 |
|
|||
|
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003056 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006216 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012088 |
|
|||
|
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.003771 |
|
|||
|
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004911 |
|
|||
|
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004434 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.012912 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003124 |
|
|||
|
| 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.005796 |
|
|||
|
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.007094 |
|
|||
|
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.007094 |
|
|||
|
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003662 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004079 |
|
|||
|
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003662 |
|
|||
|
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004079 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009827 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009827 |
|
|||
|
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003449 |
|
|||
|
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003449 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005987 |
|
|||
|
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006017 |
|
|||
|
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003712 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004027 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003629 |
|
|||
|
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003516 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003917 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005412 |
|
|||
|
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005412 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.003049 |
|
|||
|
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.008232 |
|
|||
|
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007514 |
|
|||
|
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003475 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003839 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004673 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.010247 |
|
|||
|
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004564 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007611 |
|
|||
|
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007611 |
|
|||
|
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003289 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006078 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004711 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009827 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009827 |
|
|||
|
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003449 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005987 |
|
|||
|
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006017 |
|
|||
|
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003712 |
|
|||
|
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005412 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004027 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003629 |
|
|||
|
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003516 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003917 |
|
|||
|
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003449 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005412 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.003049 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.008232 |
|
|||
|
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007514 |
|
|||
|
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003475 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.010247 |
|
|||
|
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004564 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003839 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004673 |
|
|||
|
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007611 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006078 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007611 |
|
|||
|
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003289 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004711 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004326 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004326 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009075 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004375 |
|
|||
|
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004097 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006216 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199441
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002989
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.141120
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6386487061 17.3785153156
|
|||
|
2 0.8928826227 24.2965721004
|
|||
|
3 1.1392105416 30.9994957424
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -107.087155050861824
|
|||
|
@@ 6 2 -106.832921134227234
|
|||
|
@@ 6 3 -106.586593215356046
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3259 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6741 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.964972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.050457 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.108522 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.071919 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.044084 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195270
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2966 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5712 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6453
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.974121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.042911 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.068002 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.070680 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.043871 |
|
|||
|
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069419 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058340 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.055851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195521
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3003 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.966697 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067369 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.065486 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.080996 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.060258 |
|
|||
|
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.052552 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.098531 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047748
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.139211
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.638648 17.378483
|
|||
|
2 0.892882 24.296561
|
|||
|
3 1.139211 30.999502
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -106.586592981632151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3259 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6741 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.964972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.050457 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.108522 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.071919 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.044084 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195270
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2966 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5712 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6453
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.974122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.042911 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.068002 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.070680 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.043871 |
|
|||
|
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069419 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058340 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.055851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195521
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3003 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.966697 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067369 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.065486 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.080996 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.060258 |
|
|||
|
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.052552 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.098531 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047748
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.892882
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.638576 17.376544
|
|||
|
2 0.892886 24.296652
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -106.832918201724013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.965207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.050348 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.107795 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.071364 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043981 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056224 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195316
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2967 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6109 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.974333 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.042815 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.067553 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.070166 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.043760 |
|
|||
|
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069051 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.057963 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.055520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195562
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041900
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.638576
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.638522 17.375064
|
|||
|
|
|||
|
Converged root to diff. 0.000054 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -107.087281882293794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4109 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5597
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.965415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.050241 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.107146 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.070879 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043881 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.055985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195357
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042844
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.127252
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5759246397 15.6717066475
|
|||
|
2 0.8794704042 23.9316070710
|
|||
|
3 1.1259996549 30.6400092309
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -107.149879117193024
|
|||
|
@@ 6 2 -106.846333352676197
|
|||
|
@@ 6 3 -106.599804101975224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9994 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2005 % / 0.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9468
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.977691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020606 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.038061 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023367 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026028 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.021034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198997
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9316 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8651 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1724 % / 0.9625 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.987009 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.021547 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.035528 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.035319 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021811 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.6400 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3973 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2886 % / 1.3141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8355
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.983389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.028972 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.038089 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.025440 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.042526 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.032020 |
|
|||
|
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026757 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.035764 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198391
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025320
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.126000
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.575923 15.671672
|
|||
|
2 0.879469 23.931580
|
|||
|
3 1.125998 30.639971
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -106.599805490351187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9994 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2005 % / 0.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9468
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.977691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020606 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.038061 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023367 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026028 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.021034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198997
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9316 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8651 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1724 % / 0.9625 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.987010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.021547 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.035528 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.035319 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021811 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.6400 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3973 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2886 % / 1.3141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8355
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.983389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.028972 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.038089 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.025440 |
|
|||
|
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.042526 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.032020 |
|
|||
|
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026757 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.035764 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198391
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025320
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.879469
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.575884 15.670590
|
|||
|
2 0.879467 23.931519
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -106.846336598509339
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6706 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0079 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1988 % / 0.7933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.977754 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020568 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.037810 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023317 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025903 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.020876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9315 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8746 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1708 % / 0.9546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | 0.987067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.021508 |
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.035313 |
|
|||
|
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.035086 |
|
|||
|
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021764 |
|
|||
|
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.031894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198871
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021217
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.575884
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.575854 15.669785
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -107.149949735279336
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6698 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0169 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1969 % / 0.7861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0361
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.977821 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020527 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.037534 |
|
|||
|
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023257 |
|
|||
|
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025775 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.020703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199015
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019830
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.141120
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6386487061 17.3785153156
|
|||
|
2 0.8928826227 24.2965721004
|
|||
|
3 1.1392105416 30.9994957424
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -107.087155050861824
|
|||
|
@@ 7 2 -106.832921134227220
|
|||
|
@@ 7 3 -106.586593215356061
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3259 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6741 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.964972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.044084 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.108522 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.071919 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.050457 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195270
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2966 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5712 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6453
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.974121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.043871 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.068002 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.070680 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.042911 |
|
|||
|
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069419 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058340 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.055851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195521
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3003 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.966697 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067369 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.065486 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.080996 |
|
|||
|
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.052552 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.060258 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.098531 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047748
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.139211
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.638648 17.378483
|
|||
|
2 0.892882 24.296561
|
|||
|
3 1.139211 30.999502
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -106.586592981632165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3259 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6741 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.964972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.044084 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.108522 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.071919 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.050457 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195270
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2966 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5712 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6453
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.974122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.043871 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.068002 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.070680 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.042911 |
|
|||
|
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069419 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058340 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.055851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195521
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3003 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.966697 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067369 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.065486 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.080996 |
|
|||
|
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.052552 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.060258 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.098531 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047748
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.892882
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.638576 17.376544
|
|||
|
2 0.892886 24.296652
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -106.832918201723999
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.965207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.043981 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.107795 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.071364 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.050348 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056224 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195316
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2967 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6109 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.974333 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.043760 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.067553 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.070166 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.042815 |
|
|||
|
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069051 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.057963 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.055520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195562
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041900
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.638576
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.638522 17.375064
|
|||
|
|
|||
|
Converged root to diff. 0.000054 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -107.087281882293794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4109 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5597
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.965415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.043881 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.107146 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.070879 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.050241 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.055985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195357
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042844
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.127252
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5759246397 15.6717066475
|
|||
|
2 0.8794704042 23.9316070710
|
|||
|
3 1.1259996549 30.6400092309
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -107.149879117193024
|
|||
|
@@ 7 2 -106.846333352676197
|
|||
|
@@ 7 3 -106.599804101975224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9994 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2005 % / 0.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9468
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.977691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023367 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.021034 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.038061 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020606 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198997
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9316 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8651 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1724 % / 0.9625 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.987009 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021811 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.035528 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.035319 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.021547 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.6400 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3973 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2886 % / 1.3141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8355
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.983389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.028972 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.038089 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.025440 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.042526 |
|
|||
|
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026757 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.032020 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.035764 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198391
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025320
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.126000
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.575923 15.671672
|
|||
|
2 0.879469 23.931580
|
|||
|
3 1.125998 30.639971
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -106.599805490351201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9994 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2005 % / 0.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9468
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.977691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023367 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.021034 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.038061 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020606 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198997
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9316 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8651 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1724 % / 0.9625 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.987010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021811 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.035528 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.035319 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.021547 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.6400 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3973 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2886 % / 1.3141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8355
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.983389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.028972 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.038089 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.025440 |
|
|||
|
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.042526 |
|
|||
|
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026757 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.032020 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.035764 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198391
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025320
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.879469
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.575884 15.670590
|
|||
|
2 0.879467 23.931519
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -106.846336598509325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6706 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0079 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1988 % / 0.7933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.977754 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023317 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.020876 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.037810 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020568 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025903 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9315 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8746 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1708 % / 0.9546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | 0.987067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021764 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.035313 |
|
|||
|
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.035086 |
|
|||
|
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.021508 |
|
|||
|
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.031894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198871
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021217
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.575884
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.575854 15.669785
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -107.149949735279321
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6698 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0169 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1969 % / 0.7861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0361
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.977821 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023257 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.020703 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.037534 |
|
|||
|
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020527 |
|
|||
|
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199015
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019830
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.397358
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8562424427 23.2995420857
|
|||
|
2 0.8574896979 23.3334816254
|
|||
|
3 1.3116102294 35.6907298859
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -106.869561314195565
|
|||
|
@@ 8 2 -106.868314059024357
|
|||
|
@@ 8 3 -106.414193527514001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5507 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4493 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3109
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.688279 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.688279 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.031331 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.033814 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.033814 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.031331 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197535
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9284 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0716 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8539
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.684557 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.684557 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081183 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195886
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.6907 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0141 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9859 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0119
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.006812 |
|
|||
|
| 6 3 | 2 1 | 8 | | 0.004900 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.006812 |
|
|||
|
| 7 2 | 2 1 | 5 | | -0.004900 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.200038 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.633075 |
|
|||
|
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.200038 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.633075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9390
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002373
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199986
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.311610
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.856255 23.299882
|
|||
|
2 0.857571 23.335683
|
|||
|
3 1.313713 35.747959
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.313713
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.856255 23.299887
|
|||
|
2 0.857569 23.335644
|
|||
|
3 1.313666 35.746668
|
|||
|
|
|||
|
Converged root to diff. 0.000047 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -106.412137855450311
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5578 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3204
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.688308 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.688308 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.033721 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.033721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197543
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031255
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3356 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9519 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8686
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.684641 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.684641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080718 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080718 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.7467 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0141 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9859 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0119
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.006661 |
|
|||
|
| 6 3 | 2 1 | 8 | | 0.005127 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.006661 |
|
|||
|
| 7 2 | 2 1 | 5 | | -0.005127 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.201284 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.632173 |
|
|||
|
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.201284 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.632173 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9383
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002378
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199986
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.857569
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.856342 23.302245
|
|||
|
2 0.857937 23.345661
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.857937
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.856342 23.302245
|
|||
|
2 0.857937 23.345656
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -106.867866662824397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5904 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4096 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3640
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.688433 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.688433 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.033302 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.033302 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197576
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031046
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3457 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0538 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9337
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.685016 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.685016 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078695 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196014
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039730
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.856342
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.856342 23.302245
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -106.869461980665832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5904 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4096 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3640
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.688433 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.688433 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.033302 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.033302 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197576
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031046
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.232013
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8222548549 22.3746927756
|
|||
|
2 0.8482615533 23.0823710375
|
|||
|
3 1.1599146105 31.5628821177
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -106.903548902000239
|
|||
|
@@ 8 2 -106.877542203609849
|
|||
|
@@ 8 3 -106.565889146392465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1394 % / 0.5348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.689804 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.689804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005209 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003875 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005264 |
|
|||
|
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004052 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005159 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004052 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005209 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009443 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005264 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003875 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004388 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003651 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005159 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004618 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004618 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004458 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004458 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011898 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007805 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.007175 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006952 |
|
|||
|
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003812 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003447 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004070 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007601 |
|
|||
|
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003949 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005013 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004428 |
|
|||
|
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.005084 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004175 |
|
|||
|
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003731 |
|
|||
|
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004677 |
|
|||
|
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004778 |
|
|||
|
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003318 |
|
|||
|
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003348 |
|
|||
|
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005191 |
|
|||
|
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003664 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003788 |
|
|||
|
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004394 |
|
|||
|
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006314 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.009474 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008839 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003989 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005589 |
|
|||
|
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004175 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008914 |
|
|||
|
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003524 |
|
|||
|
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003356 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005265 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007805 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011898 |
|
|||
|
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003731 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.007175 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006952 |
|
|||
|
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003812 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003447 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004070 |
|
|||
|
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003949 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005013 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004428 |
|
|||
|
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005084 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004175 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007601 |
|
|||
|
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004677 |
|
|||
|
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004778 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003788 |
|
|||
|
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003318 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.009474 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008839 |
|
|||
|
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004175 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008914 |
|
|||
|
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003524 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003989 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005589 |
|
|||
|
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003348 |
|
|||
|
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005191 |
|
|||
|
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004394 |
|
|||
|
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006314 |
|
|||
|
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003664 |
|
|||
|
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003356 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005265 |
|
|||
|
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004374 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004713 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007182 |
|
|||
|
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003627 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.012661 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003979 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006504 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004080 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004458 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.009618 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.015030 |
|
|||
|
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003402 |
|
|||
|
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003802 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004500 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007184 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005215 |
|
|||
|
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003632 |
|
|||
|
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004790 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.012983 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003514 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006561 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005334 |
|
|||
|
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004797 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.016139 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005633 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004850 |
|
|||
|
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005908 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006912 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005215 |
|
|||
|
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003632 |
|
|||
|
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004790 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004797 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004374 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009443 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.012661 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003979 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.016139 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004713 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007182 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003627 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005633 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.009618 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.015030 |
|
|||
|
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003402 |
|
|||
|
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003802 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.012983 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004388 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006912 |
|
|||
|
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003651 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006561 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005334 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004850 |
|
|||
|
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005908 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006504 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.003514 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.004080 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004458 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004500 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007184 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199325
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003284
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7689 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1773 % / 1.0538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9570
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.691993 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.691993 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042427 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198765
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.5629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6860 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5893 % / 97.7248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1310
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.103344 |
|
|||
|
| 8 1 | 1 3 | 3 | | -0.078154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.673362 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.673362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025969
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198307
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.159915
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.822256 22.374713
|
|||
|
2 0.848329 23.084220
|
|||
|
3 1.161270 31.599767
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.161270
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.822256 22.374732
|
|||
|
2 0.848330 23.084225
|
|||
|
3 1.161246 31.599104
|
|||
|
|
|||
|
Converged root to diff. 0.000024 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -106.564558032600928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3273 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1390 % / 0.5337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1515
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.689815 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.689815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005206 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003874 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005262 |
|
|||
|
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004052 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005158 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004052 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005206 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009420 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005262 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003874 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004379 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003651 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005158 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004618 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004618 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004454 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004454 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011892 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007800 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.007165 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006949 |
|
|||
|
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003807 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003446 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004070 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007598 |
|
|||
|
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003945 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005008 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004426 |
|
|||
|
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.005075 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004175 |
|
|||
|
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003730 |
|
|||
|
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004670 |
|
|||
|
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004771 |
|
|||
|
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003316 |
|
|||
|
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003348 |
|
|||
|
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005190 |
|
|||
|
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003663 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003785 |
|
|||
|
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004393 |
|
|||
|
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006312 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.009448 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008825 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003981 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005586 |
|
|||
|
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004174 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008911 |
|
|||
|
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003524 |
|
|||
|
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003356 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005265 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007800 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011892 |
|
|||
|
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003730 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.007165 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006949 |
|
|||
|
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003807 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003446 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004070 |
|
|||
|
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003945 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005008 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004426 |
|
|||
|
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005075 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004175 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007598 |
|
|||
|
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004670 |
|
|||
|
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004771 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003785 |
|
|||
|
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003316 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.009448 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008825 |
|
|||
|
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004174 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008911 |
|
|||
|
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003524 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003981 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005586 |
|
|||
|
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003348 |
|
|||
|
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005190 |
|
|||
|
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004393 |
|
|||
|
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006312 |
|
|||
|
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003663 |
|
|||
|
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003356 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005265 |
|
|||
|
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004370 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004711 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007178 |
|
|||
|
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003626 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.012633 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003979 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006502 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004072 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004449 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.009590 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.014997 |
|
|||
|
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003394 |
|
|||
|
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003796 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004495 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007178 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005213 |
|
|||
|
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003632 |
|
|||
|
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004789 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.012957 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003505 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006551 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005331 |
|
|||
|
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004785 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.016109 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005632 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004846 |
|
|||
|
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005906 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006902 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005213 |
|
|||
|
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003632 |
|
|||
|
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004789 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004785 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004370 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009420 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.012633 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003979 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.016109 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004711 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007178 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003626 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005632 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.009590 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.014997 |
|
|||
|
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003394 |
|
|||
|
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003796 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.012957 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004379 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006902 |
|
|||
|
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003651 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006551 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005331 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004846 |
|
|||
|
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005906 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006502 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.003505 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.004072 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004449 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004495 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199326
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003281
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7745 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1767 % / 1.0489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.692016 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.692016 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042242 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198771
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022141
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.5991 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6950 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5883 % / 97.7168 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.103677 |
|
|||
|
| 8 1 | 1 3 | 3 | | -0.078273 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.673247 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.673247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026038
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198298
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.848330
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.822267 22.375018
|
|||
|
2 0.848600 23.091593
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.848600
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.822267 22.375021
|
|||
|
2 0.848600 23.091594
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -106.877203271454334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3339 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1373 % / 0.5289 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2116
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.689846 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.689846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005199 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003873 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005257 |
|
|||
|
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004053 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005156 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004053 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005199 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009321 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005257 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003873 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004358 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003650 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005156 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004616 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004616 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004434 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004434 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011872 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007787 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.007124 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006934 |
|
|||
|
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003784 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003444 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004067 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007585 |
|
|||
|
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003926 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004998 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004421 |
|
|||
|
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.005040 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004174 |
|
|||
|
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003726 |
|
|||
|
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004638 |
|
|||
|
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004733 |
|
|||
|
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003308 |
|
|||
|
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003347 |
|
|||
|
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005187 |
|
|||
|
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003662 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003779 |
|
|||
|
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004389 |
|
|||
|
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006300 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.009322 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008759 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003954 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005572 |
|
|||
|
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004170 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008897 |
|
|||
|
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003520 |
|
|||
|
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003354 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005262 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007787 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011872 |
|
|||
|
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003726 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.007124 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006934 |
|
|||
|
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003784 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003444 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004067 |
|
|||
|
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003926 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004998 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004421 |
|
|||
|
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005040 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004174 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007585 |
|
|||
|
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004638 |
|
|||
|
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004733 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003779 |
|
|||
|
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003308 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.009322 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008759 |
|
|||
|
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004170 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008897 |
|
|||
|
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003520 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003954 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005572 |
|
|||
|
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003347 |
|
|||
|
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005187 |
|
|||
|
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004389 |
|
|||
|
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006300 |
|
|||
|
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003662 |
|
|||
|
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003354 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005262 |
|
|||
|
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004356 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004706 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007165 |
|
|||
|
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003629 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.012512 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003981 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006493 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004053 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004432 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.009455 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.014832 |
|
|||
|
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003362 |
|
|||
|
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003771 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004479 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007157 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005199 |
|
|||
|
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003632 |
|
|||
|
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004788 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.012819 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003491 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006521 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005327 |
|
|||
|
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004749 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.015980 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005632 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004835 |
|
|||
|
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005900 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006879 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005199 |
|
|||
|
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003632 |
|
|||
|
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004788 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004749 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004356 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009321 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.012512 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003981 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.015980 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004706 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007165 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003629 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005632 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.009455 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.014832 |
|
|||
|
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003362 |
|
|||
|
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003771 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.012819 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004358 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006879 |
|
|||
|
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003650 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006521 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005327 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004835 |
|
|||
|
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005900 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006493 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.003491 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.004053 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004432 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004479 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199333
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003265
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0916 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7961 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1744 % / 1.0295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | -0.692099 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.692099 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.041487 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.041487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198793
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021944
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.822267
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.822271 22.375130
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -106.903532842910025
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3344 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1371 % / 0.5285 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.689847 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.689847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005196 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003872 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005256 |
|
|||
|
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004053 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005156 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004053 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005196 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009317 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005256 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003872 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004354 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003650 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005156 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004616 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004616 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004433 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004433 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011869 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007783 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.007120 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006932 |
|
|||
|
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003783 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003443 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004067 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007584 |
|
|||
|
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003925 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004994 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004419 |
|
|||
|
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.005037 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004173 |
|
|||
|
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003728 |
|
|||
|
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004636 |
|
|||
|
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004731 |
|
|||
|
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003307 |
|
|||
|
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003347 |
|
|||
|
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005186 |
|
|||
|
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003662 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003779 |
|
|||
|
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004388 |
|
|||
|
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006300 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.009315 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008755 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003953 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005571 |
|
|||
|
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004168 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008896 |
|
|||
|
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003520 |
|
|||
|
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003353 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005262 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007783 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011869 |
|
|||
|
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003728 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.007120 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006932 |
|
|||
|
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003783 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003443 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004067 |
|
|||
|
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003925 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004994 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004419 |
|
|||
|
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005037 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004173 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007584 |
|
|||
|
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004636 |
|
|||
|
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004731 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003779 |
|
|||
|
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003307 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.009315 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008755 |
|
|||
|
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004168 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008896 |
|
|||
|
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003520 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003953 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005571 |
|
|||
|
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003347 |
|
|||
|
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005186 |
|
|||
|
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004388 |
|
|||
|
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006300 |
|
|||
|
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003662 |
|
|||
|
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003353 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005262 |
|
|||
|
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004356 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004705 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007163 |
|
|||
|
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003627 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.012505 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003980 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006492 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004051 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004432 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.009447 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.014821 |
|
|||
|
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003361 |
|
|||
|
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003770 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004477 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007155 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005198 |
|
|||
|
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003630 |
|
|||
|
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004787 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.012810 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003487 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006521 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005325 |
|
|||
|
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004745 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.015972 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005632 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004833 |
|
|||
|
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005899 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006875 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005198 |
|
|||
|
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003630 |
|
|||
|
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004787 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004745 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004356 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009317 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.012505 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003980 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.015972 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004705 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007163 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003627 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005632 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.009447 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.014821 |
|
|||
|
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003361 |
|
|||
|
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003770 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.012810 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004354 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006875 |
|
|||
|
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003650 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006521 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005325 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004833 |
|
|||
|
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005899 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006492 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.003487 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.004051 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004432 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004477 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199333
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003263
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -107.4802994118
|
|||
|
Total MP2 energy: -107.7064179293
|
|||
|
Total CC2 energy: -107.7071179668
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8936247 | 24.31677 | 196127.958 | 97.44 |
|
|||
|
| ^1Ag | 2 | 0.9747346 | 26.52388 | 213929.512 | 96.64 |
|
|||
|
| ^1Ag | 3 | 1.1015283 | 29.97411 | 241757.505 | 96.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7907446 | 21.51726 | 173548.382 | 99.59 |
|
|||
|
| ^3Ag | 2 | 0.9570851 | 26.04361 | 210055.894 | 98.73 |
|
|||
|
| ^3Ag | 3 | 1.0137784 | 27.58631 | 222498.647 | 99.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.6757855 | 18.38906 | 148317.779 | 97.27 |
|
|||
|
| ^1B3u | 2 | 0.9122043 | 24.82234 | 200205.698 | 97.44 |
|
|||
|
| ^1B3u | 3 | 1.2139686 | 33.03377 | 266435.310 | 97.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5700217 | 15.51108 | 125105.306 | 99.39 |
|
|||
|
| ^3B3u | 2 | 0.8836868 | 24.04634 | 193946.834 | 99.25 |
|
|||
|
| ^3B3u | 3 | 1.1949546 | 32.51637 | 262262.212 | 99.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.6757855 | 18.38906 | 148317.779 | 97.27 |
|
|||
|
| ^1B2u | 2 | 0.9122043 | 24.82234 | 200205.698 | 97.44 |
|
|||
|
| ^1B2u | 3 | 1.2139686 | 33.03377 | 266435.310 | 97.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5700217 | 15.51108 | 125105.306 | 99.39 |
|
|||
|
| ^3B2u | 2 | 0.8836868 | 24.04634 | 193946.834 | 99.25 |
|
|||
|
| ^3B2u | 3 | 1.1949546 | 32.51637 | 262262.212 | 99.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.1449770 | 31.15641 | 251293.410 | 98.09 |
|
|||
|
| ^1B1g | 2 | 1.1500400 | 31.29418 | 252404.598 | 98.19 |
|
|||
|
| ^1B1g | 3 | 1.7834737 | 48.53079 | 391427.240 | 96.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.1230190 | 30.55890 | 246474.189 | 99.48 |
|
|||
|
| ^3B1g | 2 | 1.1514739 | 31.33320 | 252719.297 | 99.42 |
|
|||
|
| ^3B1g | 3 | 1.7666253 | 48.07232 | 387729.431 | 99.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8660892 | 23.56749 | 190084.602 | 98.06 |
|
|||
|
| ^1B1u | 2 | 0.8685069 | 23.63328 | 190615.234 | 97.27 |
|
|||
|
| ^1B1u | 3 | 0.9609167 | 26.14787 | 210896.838 | 97.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7767070 | 21.13527 | 170467.470 | 99.60 |
|
|||
|
| ^3B1u | 2 | 0.8063050 | 21.94068 | 176963.502 | 99.51 |
|
|||
|
| ^3B1u | 3 | 0.8249101 | 22.44695 | 181046.844 | 99.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6418088 | 17.46451 | 140860.751 | 97.27 |
|
|||
|
| ^1B2g | 2 | 0.8977537 | 24.42912 | 197034.150 | 97.57 |
|
|||
|
| ^1B2g | 3 | 1.1499556 | 31.29188 | 252386.085 | 96.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5774724 | 15.71382 | 126740.530 | 99.33 |
|
|||
|
| ^3B2g | 2 | 0.8839503 | 24.05351 | 194004.669 | 99.32 |
|
|||
|
| ^3B2g | 3 | 1.1348826 | 30.88173 | 249077.931 | 99.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6418088 | 17.46451 | 140860.751 | 97.27 |
|
|||
|
| ^1B3g | 2 | 0.8977537 | 24.42912 | 197034.150 | 97.57 |
|
|||
|
| ^1B3g | 3 | 1.1499556 | 31.29188 | 252386.085 | 96.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5774724 | 15.71382 | 126740.530 | 99.33 |
|
|||
|
| ^3B3g | 2 | 0.8839503 | 24.05351 | 194004.669 | 99.32 |
|
|||
|
| ^3B3g | 3 | 1.1348826 | 30.88173 | 249077.931 | 99.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.8594945 | 23.38803 | 188637.227 | 98.39 |
|
|||
|
| ^1Au | 2 | 0.8660893 | 23.56749 | 190084.631 | 98.06 |
|
|||
|
| ^1Au | 3 | 1.5998684 | 43.53463 | 351130.515 | 96.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.8249108 | 22.44696 | 181046.985 | 99.53 |
|
|||
|
| ^3Au | 2 | 0.8580955 | 23.34997 | 188330.187 | 99.38 |
|
|||
|
| ^3Au | 3 | 1.5682882 | 42.67529 | 344199.473 | 99.05 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -106.8134932298
|
|||
|
2 ^1Ag -106.7323833787
|
|||
|
3 ^1Ag -106.6055897123
|
|||
|
1 ^3Ag -106.9163733466
|
|||
|
2 ^3Ag -106.7500328830
|
|||
|
3 ^3Ag -106.6933395301
|
|||
|
1 ^1B3u -107.0313324339
|
|||
|
2 ^1B3u -106.7949136775
|
|||
|
3 ^1B3u -106.4931493578
|
|||
|
1 ^3B3u -107.1370962445
|
|||
|
2 ^3B3u -106.8234311627
|
|||
|
3 ^3B3u -106.5121633941
|
|||
|
1 ^1B2u -107.0313324339
|
|||
|
2 ^1B2u -106.7949136775
|
|||
|
3 ^1B2u -106.4931493578
|
|||
|
1 ^3B2u -107.1370962445
|
|||
|
2 ^3B2u -106.8234311627
|
|||
|
3 ^3B2u -106.5121633941
|
|||
|
1 ^1B1g -106.5621409335
|
|||
|
2 ^1B1g -106.5570779867
|
|||
|
3 ^1B1g -105.9236442188
|
|||
|
1 ^3B1g -106.5840989217
|
|||
|
2 ^3B1g -106.5556441142
|
|||
|
3 ^3B1g -105.9404926746
|
|||
|
1 ^1B1u -106.8410287847
|
|||
|
2 ^1B1u -106.8386110463
|
|||
|
3 ^1B1u -106.7462012607
|
|||
|
1 ^3B1u -106.9304110167
|
|||
|
2 ^3B1u -106.9008129178
|
|||
|
3 ^3B1u -106.8822078408
|
|||
|
1 ^1B2g -107.0653091567
|
|||
|
2 ^1B2g -106.8093643168
|
|||
|
3 ^1B2g -106.5571623390
|
|||
|
1 ^3B2g -107.1296456159
|
|||
|
2 ^3B2g -106.8231676463
|
|||
|
3 ^3B2g -106.5722354008
|
|||
|
1 ^1B3g -107.0653091567
|
|||
|
2 ^1B3g -106.8093643168
|
|||
|
3 ^1B3g -106.5571623390
|
|||
|
1 ^3B3g -107.1296456159
|
|||
|
2 ^3B3g -106.8231676463
|
|||
|
3 ^3B3g -106.5722354008
|
|||
|
1 ^1Au -106.8476235108
|
|||
|
2 ^1Au -106.8410286549
|
|||
|
3 ^1Au -106.1072496093
|
|||
|
1 ^3Au -106.8822072004
|
|||
|
2 ^3Au -106.8490224907
|
|||
|
3 ^3Au -106.1388297578
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -107.4802994118
|
|||
|
Total RSTAR energy: -107.7071179668
|
|||
|
Total CCSD energy: -107.7212442162
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8878338 | 24.15919 | 194857.002 | 96.06 |
|
|||
|
| ^1Ag | 2 | 0.9709380 | 26.42057 | 213096.253 | 95.44 |
|
|||
|
| ^1Ag | 3 | 1.0921474 | 29.71884 | 239698.652 | 95.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7887470 | 21.46290 | 173109.965 | 99.40 |
|
|||
|
| ^3Ag | 2 | 0.9550662 | 25.98867 | 209612.800 | 98.52 |
|
|||
|
| ^3Ag | 3 | 1.0091522 | 27.46043 | 221483.304 | 98.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.6699458 | 18.23015 | 147036.099 | 95.67 |
|
|||
|
| ^1B3u | 2 | 0.9044184 | 24.61048 | 198496.897 | 96.04 |
|
|||
|
| ^1B3u | 3 | 1.2043221 | 32.77127 | 264318.136 | 95.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5679198 | 15.45388 | 124643.978 | 99.17 |
|
|||
|
| ^3B3u | 2 | 0.8768028 | 23.85902 | 192435.969 | 98.93 |
|
|||
|
| ^3B3u | 3 | 1.1866628 | 32.29074 | 260442.371 | 98.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.6699458 | 18.23015 | 147036.099 | 95.67 |
|
|||
|
| ^1B2u | 2 | 0.9044184 | 24.61048 | 198496.897 | 96.04 |
|
|||
|
| ^1B2u | 3 | 1.2043221 | 32.77127 | 264318.136 | 95.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5679198 | 15.45388 | 124643.978 | 99.17 |
|
|||
|
| ^3B2u | 2 | 0.8768028 | 23.85902 | 192435.969 | 98.93 |
|
|||
|
| ^3B2u | 3 | 1.1866628 | 32.29074 | 260442.371 | 98.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.1342299 | 30.86397 | 248934.697 | 96.71 |
|
|||
|
| ^1B1g | 2 | 1.1380297 | 30.96736 | 249768.655 | 96.60 |
|
|||
|
| ^1B1g | 3 | 1.2371359 | 33.66418 | 271519.950 | 0.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.1128233 | 30.28146 | 244236.475 | 99.10 |
|
|||
|
| ^3B1g | 2 | 1.1394859 | 31.00699 | 250088.256 | 99.00 |
|
|||
|
| ^3B1g | 3 | 1.2095394 | 32.91324 | 265463.201 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8594482 | 23.38678 | 188627.084 | 96.65 |
|
|||
|
| ^1B1u | 2 | 0.8632231 | 23.48949 | 189455.560 | 95.86 |
|
|||
|
| ^1B1u | 3 | 0.9562335 | 26.02044 | 209868.988 | 95.76 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7733457 | 21.04381 | 169729.767 | 99.50 |
|
|||
|
| ^3B1u | 2 | 0.8024920 | 21.83692 | 176126.637 | 99.27 |
|
|||
|
| ^3B1u | 3 | 0.8220507 | 22.36914 | 180419.278 | 99.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6375763 | 17.34933 | 139931.829 | 95.97 |
|
|||
|
| ^1B2g | 2 | 0.8920958 | 24.27516 | 195792.386 | 96.14 |
|
|||
|
| ^1B2g | 3 | 1.1411204 | 31.05147 | 250446.976 | 95.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5751420 | 15.65041 | 126229.070 | 99.13 |
|
|||
|
| ^3B2g | 2 | 0.8786787 | 23.91006 | 192847.675 | 99.01 |
|
|||
|
| ^3B2g | 3 | 1.1272523 | 30.67410 | 247403.284 | 98.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6375763 | 17.34933 | 139931.829 | 95.97 |
|
|||
|
| ^1B3g | 2 | 0.8920958 | 24.27516 | 195792.386 | 96.14 |
|
|||
|
| ^1B3g | 3 | 1.1411204 | 31.05147 | 250446.976 | 95.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5751420 | 15.65041 | 126229.070 | 99.13 |
|
|||
|
| ^3B3g | 2 | 0.8786787 | 23.91006 | 192847.675 | 99.01 |
|
|||
|
| ^3B3g | 3 | 1.1272523 | 30.67410 | 247403.284 | 98.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.8567665 | 23.31380 | 188038.508 | 97.82 |
|
|||
|
| ^1Au | 2 | 0.8594482 | 23.38678 | 188627.085 | 96.65 |
|
|||
|
| ^1Au | 3 | 1.3973577 | 38.02404 | 306684.554 | 0.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.8220504 | 22.36913 | 180419.213 | 99.40 |
|
|||
|
| ^3Au | 2 | 0.8503761 | 23.13991 | 186635.969 | 98.99 |
|
|||
|
| ^3Au | 3 | 1.2320133 | 33.52479 | 270395.658 | 2.25 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -106.8334103824
|
|||
|
2 ^1Ag -106.7503062382
|
|||
|
3 ^1Ag -106.6290967899
|
|||
|
1 ^3Ag -106.9324971707
|
|||
|
2 ^3Ag -106.7661780178
|
|||
|
3 ^3Ag -106.7120920190
|
|||
|
1 ^1B3u -107.0512984504
|
|||
|
2 ^1B3u -106.8168258000
|
|||
|
3 ^1B3u -106.5169221662
|
|||
|
1 ^3B3u -107.1533244598
|
|||
|
2 ^3B3u -106.8444414178
|
|||
|
3 ^3B3u -106.5345814503
|
|||
|
1 ^1B2u -107.0512984504
|
|||
|
2 ^1B2u -106.8168258000
|
|||
|
3 ^1B2u -106.5169221662
|
|||
|
1 ^3B2u -107.1533244598
|
|||
|
2 ^3B2u -106.8444414178
|
|||
|
3 ^3B2u -106.5345814503
|
|||
|
1 ^1B1g -106.5870142714
|
|||
|
2 ^1B1g -106.5832144789
|
|||
|
3 ^1B1g -106.4841082837
|
|||
|
1 ^3B1g -106.6084209427
|
|||
|
2 ^3B1g -106.5817582695
|
|||
|
3 ^3B1g -106.5117048661
|
|||
|
1 ^1B1u -106.8617959738
|
|||
|
2 ^1B1u -106.8580211613
|
|||
|
3 ^1B1u -106.7650107381
|
|||
|
1 ^3B1u -106.9478984903
|
|||
|
2 ^3B1u -106.9187522053
|
|||
|
3 ^3B1u -106.8991934940
|
|||
|
1 ^1B2g -107.0836678848
|
|||
|
2 ^1B2g -106.8291484569
|
|||
|
3 ^1B2g -106.5801238211
|
|||
|
1 ^3B2g -107.1461022514
|
|||
|
2 ^3B2g -106.8425655475
|
|||
|
3 ^3B2g -106.5939919016
|
|||
|
1 ^1B3g -107.0836678848
|
|||
|
2 ^1B3g -106.8291484569
|
|||
|
3 ^1B3g -106.5801238211
|
|||
|
1 ^3B3g -107.1461022514
|
|||
|
2 ^3B3g -106.8425655475
|
|||
|
3 ^3B3g -106.5939919016
|
|||
|
1 ^1Au -106.8644777252
|
|||
|
2 ^1Au -106.8617959735
|
|||
|
3 ^1Au -106.3238865568
|
|||
|
1 ^3Au -106.8991937901
|
|||
|
2 ^3Au -106.8708681646
|
|||
|
3 ^3Au -106.4892309369
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -107.4802994118
|
|||
|
Total RSTAR energy: -107.7212442162
|
|||
|
Total CC3 energy: -107.7258037569
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8883530 | 24.17332 | 194970.950 | 95.50 |
|
|||
|
| ^1Ag | 2 | 0.9714539 | 26.43461 | 213209.489 | 94.55 |
|
|||
|
| ^1Ag | 3 | 1.0914387 | 29.69956 | 239543.104 | 94.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7896001 | 21.48611 | 173297.180 | 99.33 |
|
|||
|
| ^3Ag | 2 | 0.9560328 | 26.01498 | 209824.943 | 98.20 |
|
|||
|
| ^3Ag | 3 | 1.0092157 | 27.46216 | 221497.237 | 98.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.6702896 | 18.23951 | 147111.565 | 95.07 |
|
|||
|
| ^1B3u | 2 | 0.9050898 | 24.62875 | 198644.254 | 95.45 |
|
|||
|
| ^1B3u | 3 | 1.2022340 | 32.71445 | 263859.851 | 94.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5688120 | 15.47816 | 124839.794 | 99.08 |
|
|||
|
| ^3B3u | 2 | 0.8775908 | 23.88046 | 192608.921 | 98.77 |
|
|||
|
| ^3B3u | 3 | 1.1850710 | 32.24742 | 260093.025 | 98.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.6702896 | 18.23951 | 147111.565 | 95.07 |
|
|||
|
| ^1B2u | 2 | 0.9050898 | 24.62875 | 198644.254 | 95.45 |
|
|||
|
| ^1B2u | 3 | 1.2022340 | 32.71445 | 263859.851 | 94.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5688120 | 15.47816 | 124839.794 | 99.08 |
|
|||
|
| ^3B2u | 2 | 0.8775908 | 23.88046 | 192608.921 | 98.77 |
|
|||
|
| ^3B2u | 3 | 1.1850710 | 32.24742 | 260093.025 | 98.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.1326867 | 30.82197 | 248595.995 | 96.24 |
|
|||
|
| ^1B1g | 2 | 1.1365792 | 30.92789 | 249450.288 | 96.08 |
|
|||
|
| ^1B1g | 3 | 1.1653236 | 31.71007 | 255758.974 | 0.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.1115765 | 30.24754 | 243962.846 | 98.97 |
|
|||
|
| ^3B1g | 2 | 1.1369380 | 30.93766 | 249529.037 | 19.13 |
|
|||
|
| ^3B1g | 3 | 1.1379837 | 30.96611 | 249758.543 | 97.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8579358 | 23.34562 | 188295.148 | 96.05 |
|
|||
|
| ^1B1u | 2 | 0.8632216 | 23.48945 | 189455.237 | 95.30 |
|
|||
|
| ^1B1u | 3 | 0.9560285 | 26.01486 | 209824.004 | 95.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7744130 | 21.07285 | 169964.010 | 99.44 |
|
|||
|
| ^3B1u | 2 | 0.8024927 | 21.83694 | 176126.781 | 99.17 |
|
|||
|
| ^3B1u | 3 | 0.8222714 | 22.37514 | 180467.722 | 99.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6385219 | 17.37506 | 140139.352 | 95.41 |
|
|||
|
| ^1B2g | 2 | 0.8928856 | 24.29665 | 195965.726 | 95.61 |
|
|||
|
| ^1B2g | 3 | 1.1392108 | 30.99950 | 250027.863 | 94.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5758540 | 15.66979 | 126385.348 | 99.02 |
|
|||
|
| ^3B2g | 2 | 0.8794672 | 23.93152 | 193020.729 | 98.87 |
|
|||
|
| ^3B2g | 3 | 1.1259983 | 30.63997 | 247128.052 | 98.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6385219 | 17.37506 | 140139.352 | 95.41 |
|
|||
|
| ^1B3g | 2 | 0.8928856 | 24.29665 | 195965.726 | 95.61 |
|
|||
|
| ^1B3g | 3 | 1.1392108 | 30.99950 | 250027.863 | 94.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5758540 | 15.66979 | 126385.348 | 99.02 |
|
|||
|
| ^3B3g | 2 | 0.8794672 | 23.93152 | 193020.729 | 98.87 |
|
|||
|
| ^3B3g | 3 | 1.1259983 | 30.63997 | 247128.052 | 98.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.8563418 | 23.30225 | 187945.294 | 97.59 |
|
|||
|
| ^1Au | 2 | 0.8579371 | 23.34566 | 188295.426 | 96.05 |
|
|||
|
| ^1Au | 3 | 1.3136659 | 35.74667 | 288316.337 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.8222709 | 22.37513 | 180467.604 | 99.33 |
|
|||
|
| ^3Au | 2 | 0.8486005 | 23.09159 | 186246.277 | 98.80 |
|
|||
|
| ^3Au | 3 | 1.1612457 | 31.59910 | 254863.975 | 1.69 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -106.8374507368
|
|||
|
2 ^1Ag -106.7543498358
|
|||
|
3 ^1Ag -106.6343650562
|
|||
|
1 ^3Ag -106.9362036987
|
|||
|
2 ^3Ag -106.7697709620
|
|||
|
3 ^3Ag -106.7165880804
|
|||
|
1 ^1B3u -107.0555141392
|
|||
|
2 ^1B3u -106.8207139290
|
|||
|
3 ^1B3u -106.5235698053
|
|||
|
1 ^3B3u -107.1569917964
|
|||
|
2 ^3B3u -106.8482129315
|
|||
|
3 ^3B3u -106.5407327275
|
|||
|
1 ^1B2u -107.0555141392
|
|||
|
2 ^1B2u -106.8207139290
|
|||
|
3 ^1B2u -106.5235698053
|
|||
|
1 ^3B2u -107.1569917964
|
|||
|
2 ^3B2u -106.8482129315
|
|||
|
3 ^3B2u -106.5407327275
|
|||
|
1 ^1B1g -106.5931170491
|
|||
|
2 ^1B1g -106.5892246046
|
|||
|
3 ^1B1g -106.5604801164
|
|||
|
1 ^3B1g -106.6142272328
|
|||
|
2 ^3B1g -106.5888658005
|
|||
|
3 ^3B1g -106.5878200916
|
|||
|
1 ^1B1u -106.8678679283
|
|||
|
2 ^1B1u -106.8625821728
|
|||
|
3 ^1B1u -106.7697752431
|
|||
|
1 ^3B1u -106.9513907375
|
|||
|
2 ^3B1u -106.9233110887
|
|||
|
3 ^3B1u -106.9035323075
|
|||
|
1 ^1B2g -107.0872818823
|
|||
|
2 ^1B2g -106.8329182017
|
|||
|
3 ^1B2g -106.5865929816
|
|||
|
1 ^3B2g -107.1499497353
|
|||
|
2 ^3B2g -106.8463365985
|
|||
|
3 ^3B2g -106.5998054904
|
|||
|
1 ^1B3g -107.0872818823
|
|||
|
2 ^1B3g -106.8329182017
|
|||
|
3 ^1B3g -106.5865929816
|
|||
|
1 ^3B3g -107.1499497353
|
|||
|
2 ^3B3g -106.8463365985
|
|||
|
3 ^3B3g -106.5998054904
|
|||
|
1 ^1Au -106.8694619807
|
|||
|
2 ^1Au -106.8678666628
|
|||
|
3 ^1Au -106.4121378555
|
|||
|
1 ^3Au -106.9035328429
|
|||
|
2 ^3Au -106.8772032715
|
|||
|
3 ^3Au -106.5645580326
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1092.021 221.525
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:29:32 2019
|
|||
|
Host name : nazare078.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 18 minutes 12 seconds
|
|||
|
Total wall time used in DALTON: 3 minutes 42 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:29:32 2019
|
|||
|
Host name : nazare078.cluster
|