16423 lines
667 KiB
Plaintext
16423 lines
667 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 08:29:37 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 3.100
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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 1.55000000 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 1.5500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000
|
||
|
||
|
||
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: 1.640449 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.640449
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 18.841655 0.000000 1.000000 0.000000
|
||
IC 18.841655 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 26822.43 MHz ( 0.894700 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 15.806451612903 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: 0.02 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
|
||
-15.669499 -1.164834 -0.542920
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.574318
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.574318
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.670398 -0.873800 -0.356148
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.443082
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.443082
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:29:38 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 -108.475852791 1.34D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.013343
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.562754034 1.71D-01 -8.69D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012501
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.565545333 5.38D-02 -2.79D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.013013
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.565870956 9.64D-03 -3.26D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012545
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.565881017 1.99D-03 -1.01D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012608
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.565881494 2.72D-04 -4.77D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012589
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.565881502 2.44D-05 -8.00D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012590
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.565881502 1.66D-06 -6.58D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012590
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.565881502 1.81D-07 -2.84D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.565881502143 1.81D-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 -15.80283472 -1.17924479 -0.54541159 0.84312481 1.03091155
|
||
1.92594266 1.96512894 3.66085310
|
||
|
||
2 B3u -0.45374164 0.90856518 1.73982942
|
||
|
||
3 B2u -0.45374164 0.90856518 1.73982942
|
||
|
||
4 B1g 1.92594266
|
||
|
||
5 B1u -15.80227496 -0.91515549 0.20163545 0.85418476 1.27835524
|
||
2.05827133 2.98680447 4.02420726
|
||
|
||
6 B2g -0.02224689 0.99642315 2.39949819
|
||
|
||
7 B3g -0.02224689 0.99642315 2.39949819
|
||
|
||
8 Au 2.05827133
|
||
|
||
E(LUMO) : -0.02224689 au (symmetry 7)
|
||
- E(HOMO) : -0.45374164 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.43149475 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.027 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.565881502143
|
||
@ Nuclear repulsion: 15.806451612903
|
||
@ Electronic energy: -124.372333115047
|
||
|
||
@ Final gradient norm: 0.000000181324
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:29:38 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 0.7070 0.0032 0.0035 -0.3913 0.1265 0.0000 0.1125
|
||
2 N :s -0.0001 0.6806 0.1995 -1.6880 0.4869 0.0000 0.6132
|
||
3 N :s 0.0016 -0.0761 0.0772 2.2006 -0.4857 -0.0000 -0.4701
|
||
4 N :pz -0.0014 -0.1266 0.6560 -0.2819 -0.9547 -0.0000 -0.4828
|
||
5 N :pz 0.0009 0.0208 -0.0249 0.3715 1.1435 0.0000 0.4409
|
||
6 N :dxx -0.0004 -0.0035 0.0028 -0.1032 -0.0079 -0.3501 0.1689
|
||
7 N :dyy -0.0004 -0.0035 0.0028 -0.1032 -0.0079 0.3501 0.1689
|
||
8 N :dzz -0.0004 0.0121 -0.0220 -0.1445 0.1582 -0.0000 -0.3600
|
||
|
||
Orbital 8
|
||
1 N :s 0.1919
|
||
2 N :s 2.0853
|
||
3 N :s -0.2343
|
||
4 N :pz 0.0407
|
||
5 N :pz -0.0638
|
||
6 N :dxx -0.5717
|
||
7 N :dyy -0.5717
|
||
8 N :dzz -0.4584
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6040 -1.0628 0.0120
|
||
2 N :px 0.0590 1.1232 0.0760
|
||
3 N :dxz -0.0269 0.0069 0.6672
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6040 -1.0628 0.0120
|
||
2 N :py 0.0590 1.1232 0.0760
|
||
3 N :dyz -0.0269 0.0069 0.6672
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7002
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7071 0.0113 -0.0031 -0.1264 0.5658 -0.0000 0.2890
|
||
2 N :s -0.0002 0.7597 -0.3382 -0.6077 2.1896 -0.0000 0.8565
|
||
3 N :s 0.0001 -0.0174 -0.3224 0.3692 -4.0357 0.0000 -2.3429
|
||
4 N :pz -0.0010 0.1635 0.6892 -0.9253 -0.3778 0.0000 0.0427
|
||
5 N :pz 0.0015 -0.0253 0.4119 1.4616 1.6197 -0.0000 1.1778
|
||
6 N :dxx -0.0004 -0.0005 -0.0043 -0.0329 0.1038 -0.3571 0.3511
|
||
7 N :dyy -0.0004 -0.0005 -0.0043 -0.0329 0.1038 0.3571 0.3511
|
||
8 N :dzz -0.0003 -0.0050 0.0126 -0.0753 0.1380 -0.0000 -0.4845
|
||
|
||
Orbital 8
|
||
1 N :s 0.1258
|
||
2 N :s 1.9024
|
||
3 N :s 0.6486
|
||
4 N :pz 0.1160
|
||
5 N :pz -0.4334
|
||
6 N :dxx -0.5757
|
||
7 N :dyy -0.5757
|
||
8 N :dzz -0.6261
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6639 -1.0430 0.1061
|
||
2 N :px 0.1380 1.4059 -0.2859
|
||
3 N :dxz 0.0092 0.0324 0.7736
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6639 -1.0430 0.1061
|
||
2 N :py 0.1380 1.4059 -0.2859
|
||
3 N :dyz 0.0092 0.0324 0.7736
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7142
|
||
|
||
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 08:29:38 2019
|
||
Host name : nazare078.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.1378231104849306
|
||
Iter. 1: Coupled cluster CC2 energy : -109.1350115014300997
|
||
Iter. 2: Coupled cluster CC2 energy : -109.1712432827563504
|
||
Iter. 3: Coupled cluster CC2 energy : -109.1823146847049060
|
||
Iter. 4: Coupled cluster CC2 energy : -109.1827219929611346
|
||
Iter. 5: Coupled cluster CC2 energy : -109.1828683815146519
|
||
Iter. 6: Coupled cluster CC2 energy : -109.1828540112716013
|
||
Iter. 7: Coupled cluster CC2 energy : -109.1828555549729742
|
||
Iter. 8: Coupled cluster CC2 energy : -109.1828569658457866
|
||
Iter. 9: Coupled cluster CC2 energy : -109.1828566142935841
|
||
Iter. 10: Coupled cluster CC2 energy : -109.1828567142957525
|
||
Iter. 11: Coupled cluster CC2 energy : -109.1828566790118202
|
||
Iter. 12: Coupled cluster CC2 energy : -109.1828566775662637
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.182856677566
|
||
Final 2-norm of the CC vector function: 4.08309930D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5658815021
|
||
|
||
Total MP2 energy: -109.1378231105
|
||
|
||
Total CC2 energy: -109.1828566776
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6220943622 16.9280487058
|
||
2 0.7598342984 20.6761430290
|
||
3 0.7958015248 21.6548610475
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.560762315324041
|
||
@@ 1 2 -108.423022379192417
|
||
@@ 1 3 -108.387055152717252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.8820 %
|
||
|
||
Double Excitation Contribution : 17.1180 %
|
||
|
||
||T1||/||T2|| : 2.2004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | -0.901679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | 968 | -0.094989 |
|
||
| 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.123691 |
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.126098 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.199202 |
|
||
| 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.126096 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.199199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.182079
|
||
|
||
Printed all double excitations greater than 0.082748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.3262 %
|
||
|
||
Double Excitation Contribution : 70.6738 %
|
||
|
||
||T1||/||T2|| : 0.6442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.362868 |
|
||
| 3 3 | 1 1 | 18 | | 0.362858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.366931 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.634146 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.366923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.108307
|
||
|
||
Printed all double excitations greater than 0.168135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.2489 %
|
||
|
||
Double Excitation Contribution : 70.7511 %
|
||
|
||
||T1||/||T2|| : 0.6430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.379254 |
|
||
| 3 3 | 1 1 | 18 | | -0.379253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.578799 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.578798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.108164
|
||
|
||
Printed all double excitations greater than 0.168227
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5653481585 15.3839059536
|
||
2 0.8031579600 21.8550398301
|
||
3 0.8043693941 21.8880046287
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.617508519055079
|
||
@@ 1 2 -108.379698717595275
|
||
@@ 1 3 -108.378487283499879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0577 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6264 % / 3.3158 %
|
||
|
||
||T1||/||T2|| : 4.3856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | -0.966070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | -0.063930 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.070991 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.090096 |
|
||
| 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | -0.063930 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.070991 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.090096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.194995
|
||
|
||
|
||
Printed all double excitations greater than 0.044462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.4391 %
|
||
|
||
Double Excitation Contribution (+/-): 46.5926 % / 0.9682 %
|
||
|
||
||T1||/||T2|| : 1.0500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.498938 |
|
||
| 3 3 | 1 1 | 18 | | -0.498938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.675071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.144830
|
||
|
||
|
||
Printed all double excitations greater than 0.137929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.1696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6537 % / 53.1767 %
|
||
|
||
||T1||/||T2|| : 0.9261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.476750 |
|
||
| 3 3 | 1 1 | 18 | | -0.476750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.718381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.135896
|
||
|
||
|
||
Printed all double excitations greater than 0.146738
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.961
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4685359388 12.7495114479
|
||
2 0.9011024036 24.5202437175
|
||
3 0.9541261977 25.9630945495
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.714320738727224
|
||
@@ 2 2 -108.281754273942681
|
||
@@ 2 3 -108.228730479897976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.4165 %
|
||
|
||
Double Excitation Contribution : 22.5835 %
|
||
|
||
||T1||/||T2|| : 1.8515
|
||
|
||
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 | | 0.867675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.174787 |
|
||
| 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.131245 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.268877 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.222253 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.135140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.175973
|
||
|
||
Printed all double excitations greater than 0.095044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.0114 %
|
||
|
||
Double Excitation Contribution : 39.9886 %
|
||
|
||
||T1||/||T2|| : 1.2250
|
||
|
||
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 | | -0.694840 |
|
||
| 6 5 | 1 2 | 16 | | 0.336743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.408103 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.389124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.154934
|
||
|
||
Printed all double excitations greater than 0.126473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5499 %
|
||
|
||
Double Excitation Contribution : 99.4501 %
|
||
|
||
||T1||/||T2|| : 0.0744
|
||
|
||
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 | | 0.068813 |
|
||
| 1 2 | 2 1 | 8 | | 0.024134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.399763 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.324615 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.845188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.014831
|
||
|
||
Printed all double excitations greater than 0.199449
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4022567442 10.9459628182
|
||
2 0.8678148194 23.6144424733
|
||
3 0.9540003892 25.9596711282
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.780599933340795
|
||
@@ 2 2 -108.315041858185765
|
||
@@ 2 3 -108.228856288322504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0327 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2487 % / 3.7186 %
|
||
|
||
||T1||/||T2|| : 4.3740
|
||
|
||
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 | | 0.968100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.045487 |
|
||
| 6 5 1 1 | 1 1 2 2 | 4 7 | (+) 844 | 0.044619 |
|
||
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.067475 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.080539 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.079181 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.100807 |
|
||
| 5 5 2 1 | 6 6 1 1 | 15 6 | (-) 835 | -0.046399 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.064186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.194969
|
||
|
||
|
||
Printed all double excitations greater than 0.044575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.4187 %
|
||
|
||
Double Excitation Contribution (+/-): 6.1880 % / 18.3934 %
|
||
|
||
||T1||/||T2|| : 1.7516
|
||
|
||
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 | | 0.809923 |
|
||
| 6 5 | 1 2 | 16 | | -0.278260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.331546 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.237297 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.230563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.173688
|
||
|
||
|
||
Printed all double excitations greater than 0.099159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6388 % / 95.4493 %
|
||
|
||
||T1||/||T2|| : 0.2018
|
||
|
||
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 | | -0.190891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.254258 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.238268 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.843243 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.347947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.039557
|
||
|
||
|
||
Printed all double excitations greater than 0.196049
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.961
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4685361486 12.7495171549
|
||
2 0.9011024196 24.5202441519
|
||
3 0.9541262663 25.9630964176
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.714320528999352
|
||
@@ 3 2 -108.281754257980651
|
||
@@ 3 3 -108.228730411247170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.4165 %
|
||
|
||
Double Excitation Contribution : 22.5835 %
|
||
|
||
||T1||/||T2|| : 1.8515
|
||
|
||
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 | | 0.867675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.131244 |
|
||
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.174788 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.222253 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.268877 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.135139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.175973
|
||
|
||
Printed all double excitations greater than 0.095044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.0115 %
|
||
|
||
Double Excitation Contribution : 39.9885 %
|
||
|
||
||T1||/||T2|| : 1.2250
|
||
|
||
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 | | 0.694840 |
|
||
| 7 5 | 1 2 | 16 | | -0.336744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.389124 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.408102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.154934
|
||
|
||
Printed all double excitations greater than 0.126473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5499 %
|
||
|
||
Double Excitation Contribution : 99.4501 %
|
||
|
||
||T1||/||T2|| : 0.0744
|
||
|
||
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 | | -0.068800 |
|
||
| 1 3 | 2 1 | 9 | | -0.024161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.324812 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.399925 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.845005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.014830
|
||
|
||
Printed all double excitations greater than 0.199449
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4022565842 10.9459584626
|
||
2 0.8678148236 23.6144425872
|
||
3 0.9540002847 25.9596682835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.780600093405752
|
||
@@ 3 2 -108.315041853998281
|
||
@@ 3 3 -108.228856392862824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0327 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2487 % / 3.7186 %
|
||
|
||
||T1||/||T2|| : 4.3740
|
||
|
||
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 | | 0.968100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.067473 |
|
||
| 7 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.045491 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.100807 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.080539 |
|
||
| 5 5 3 1 | 5 6 1 1 | 15 6 | (-) 835 | -0.046400 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.064186 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.079181 |
|
||
| 6 6 3 1 | 3 3 1 2 | 9 6 | (+) 1464 | -0.044620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.194969
|
||
|
||
|
||
Printed all double excitations greater than 0.044575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.4187 %
|
||
|
||
Double Excitation Contribution (+/-): 6.1879 % / 18.3934 %
|
||
|
||
||T1||/||T2|| : 1.7516
|
||
|
||
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 | | 0.809923 |
|
||
| 7 5 | 1 2 | 16 | | -0.278259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.230562 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.331546 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.237297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.173688
|
||
|
||
|
||
Printed all double excitations greater than 0.099159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6381 % / 95.4506 %
|
||
|
||
||T1||/||T2|| : 0.2018
|
||
|
||
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 | | 0.190873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.239025 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.254976 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.348669 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.842520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.039554
|
||
|
||
|
||
Printed all double excitations greater than 0.196050
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7958017804 21.6548680026
|
||
2 0.8024945579 21.8369877412
|
||
3 0.8629891895 23.4831304042
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.387054897123150
|
||
@@ 4 2 -108.380362119676064
|
||
@@ 4 3 -108.319867488078771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.4765 %
|
||
|
||
Double Excitation Contribution : 82.5235 %
|
||
|
||
||T1||/||T2|| : 0.4602
|
||
|
||
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 | | 0.293158 |
|
||
| 3 2 | 1 1 | 4 | | 0.293158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.477877 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.416932 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.477878 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.416933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.083610
|
||
|
||
Printed all double excitations greater than 0.181685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.5983 %
|
||
|
||
Double Excitation Contribution : 83.4017 %
|
||
|
||
||T1||/||T2|| : 0.4461
|
||
|
||
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 | | 0.285673 |
|
||
| 3 2 | 1 1 | 4 | | -0.285662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.451403 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.451405 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.451423 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.451421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.081482
|
||
|
||
Printed all double excitations greater than 0.182649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.469755 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.531912 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.466147 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.528305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8015833463 21.8121924130
|
||
2 0.8043694777 21.8880069046
|
||
3 0.8629881052 23.4831008988
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.381273331247215
|
||
@@ 4 2 -108.378487199862349
|
||
@@ 4 3 -108.319868572383200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.2624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6303 % / 55.1073 %
|
||
|
||
||T1||/||T2|| : 0.8911
|
||
|
||
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 | | -0.466525 |
|
||
| 3 2 | 1 1 | 4 | | 0.466575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.416071 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.309947 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.416032 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.309914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.133060
|
||
|
||
|
||
Printed all double excitations greater than 0.149315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.1696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6538 % / 53.1767 %
|
||
|
||
||T1||/||T2|| : 0.9261
|
||
|
||
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 | | 0.476758 |
|
||
| 3 2 | 1 1 | 4 | | 0.476742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.387518 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.330849 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.387534 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.330861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.135896
|
||
|
||
|
||
Printed all double excitations greater than 0.146738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
|
||
|
||
||T1||/||T2|| : 0.0020
|
||
|
||
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 | | -0.000626 |
|
||
| 2 3 | 2 1 | 7 | | -0.001251 |
|
||
| 3 2 | 1 1 | 4 | | 0.000626 |
|
||
| 3 2 | 2 1 | 5 | | 0.001252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.430023 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.561739 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.429585 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.561232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000396
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2876935003 7.8285383714
|
||
2 0.3577236398 9.7341554031
|
||
3 0.5271087593 14.3433589711
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.895163177264678
|
||
@@ 5 2 -108.825133037782322
|
||
@@ 5 3 -108.655747918216449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2706 %
|
||
|
||
Double Excitation Contribution : 2.7294 %
|
||
|
||
||T1||/||T2|| : 5.9698
|
||
|
||
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 | | 0.695079 |
|
||
| 7 3 | 1 1 | 22 | | -0.695079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.047680 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | 576 | -0.033952 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.037970 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | 667 | 0.033952 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.037970 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.047680 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.049294 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.049294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.197252
|
||
|
||
Printed all double excitations greater than 0.033042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0998 %
|
||
|
||
Double Excitation Contribution : 3.9002 %
|
||
|
||
||T1||/||T2|| : 4.9638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.672938 |
|
||
| 6 2 | 1 1 | 19 | | -0.498652 |
|
||
| 7 3 | 1 1 | 22 | | -0.498652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.070408 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.070180 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.070180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196061
|
||
|
||
Printed all double excitations greater than 0.039498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0630 %
|
||
|
||
Double Excitation Contribution : 6.9370 %
|
||
|
||
||T1||/||T2|| : 3.6627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.236745 |
|
||
| 5 1 | 1 3 | 13 | | 0.823343 |
|
||
| 6 2 | 1 1 | 19 | | 0.293950 |
|
||
| 7 3 | 1 1 | 22 | | 0.293950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.123264 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.116541 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.116541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.192938
|
||
|
||
Printed all double excitations greater than 0.052676
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1566838130 4.2635834342
|
||
2 0.2092612293 5.6942877097
|
||
3 0.3532479792 9.6123664838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.026172864598010
|
||
@@ 5 2 -108.973595448305957
|
||
@@ 5 3 -108.829608698352189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2148 % / 0.3834 %
|
||
|
||
||T1||/||T2|| : 12.8903
|
||
|
||
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 | | 0.695247 |
|
||
| 7 3 | 1 1 | 22 | | 0.695247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.017974 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.016022 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.017778 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.016022 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.017974 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.017778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199401
|
||
|
||
|
||
Printed all double excitations greater than 0.015469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1611 % / 0.4651 %
|
||
|
||
||T1||/||T2|| : 12.5970
|
||
|
||
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 | | 0.700948 |
|
||
| 7 3 | 1 1 | 22 | | -0.700948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.018555 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.019997 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.016101 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.019997 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.018555 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.016101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199373
|
||
|
||
|
||
Printed all double excitations greater than 0.015827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4633 % / 0.9201 %
|
||
|
||
||T1||/||T2|| : 8.4432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.978511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.044610 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.044610 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.036901 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.036901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198612
|
||
|
||
|
||
Printed all double excitations greater than 0.023523
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2484321577 6.7601828946
|
||
2 0.4388378239 11.9413846311
|
||
3 0.6897356572 18.7686619719
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.934424519817782
|
||
@@ 6 2 -108.744018853698662
|
||
@@ 6 3 -108.493121020348482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0363 %
|
||
|
||
Double Excitation Contribution : 5.9637 %
|
||
|
||
||T1||/||T2|| : 3.9709
|
||
|
||
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 | | 0.961779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.052875 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.093843 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.129784 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.049889 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.108149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.193945
|
||
|
||
Printed all double excitations greater than 0.048842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4402 %
|
||
|
||
Double Excitation Contribution : 2.5598 %
|
||
|
||
||T1||/||T2|| : 6.1697
|
||
|
||
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 | | 0.979521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.036523 |
|
||
| 7 1 3 2 | 1 1 1 1 | 22 7 | 226 | 0.033986 |
|
||
| 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.043838 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.039834 |
|
||
| 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.037569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.197424
|
||
|
||
Printed all double excitations greater than 0.031999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.4104 %
|
||
|
||
Double Excitation Contribution : 19.5896 %
|
||
|
||
||T1||/||T2|| : 2.0260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.857412 |
|
||
| 6 1 | 1 3 | 7 | | -0.207334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.114894 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.305960 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.212754 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.096117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.179344
|
||
|
||
Printed all double excitations greater than 0.088520
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2103477082 5.7238523056
|
||
2 0.3905120230 10.6263726973
|
||
3 0.6699232095 18.2295378441
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.972508969362465
|
||
@@ 6 2 -108.792344654536322
|
||
@@ 6 3 -108.512933468093522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5140 % / 1.1102 %
|
||
|
||
||T1||/||T2|| : 7.7825
|
||
|
||
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 | | 0.980676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.030094 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.035017 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.033649 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.041294 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052817 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.041516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198369
|
||
|
||
|
||
Printed all double excitations greater than 0.025489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1698 % / 0.5617 %
|
||
|
||
||T1||/||T2|| : 11.6494
|
||
|
||
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 | | 0.983630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.017853 |
|
||
| 5 4 1 3 | 2 1 3 1 | 14 12 | (-) 388 | 0.018535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199267
|
||
|
||
|
||
Printed all double excitations greater than 0.017105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7035 % / 3.1419 %
|
||
|
||
||T1||/||T2|| : 5.0005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.948943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.065001 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.059792 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.111100 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.059158 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.048561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.196117
|
||
|
||
|
||
Printed all double excitations greater than 0.039219
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2484321577 6.7601828946
|
||
2 0.4388378239 11.9413846311
|
||
3 0.6897356572 18.7686619719
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.934424519817782
|
||
@@ 7 2 -108.744018853698662
|
||
@@ 7 3 -108.493121020348482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0363 %
|
||
|
||
Double Excitation Contribution : 5.9637 %
|
||
|
||
||T1||/||T2|| : 3.9709
|
||
|
||
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 | | 0.961779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.093843 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.052875 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.129784 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.049889 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.108149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.193945
|
||
|
||
Printed all double excitations greater than 0.048842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4402 %
|
||
|
||
Double Excitation Contribution : 2.5598 %
|
||
|
||
||T1||/||T2|| : 6.1697
|
||
|
||
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 | | 0.979521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.036523 |
|
||
| 7 4 3 2 | 2 1 1 1 | 23 7 | 227 | 0.033986 |
|
||
| 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.043838 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.039834 |
|
||
| 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.037569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.197424
|
||
|
||
Printed all double excitations greater than 0.031999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.4104 %
|
||
|
||
Double Excitation Contribution : 19.5896 %
|
||
|
||
||T1||/||T2|| : 2.0260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.857412 |
|
||
| 7 1 | 1 3 | 7 | | -0.207334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.114894 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.305960 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.212754 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.096117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.179344
|
||
|
||
Printed all double excitations greater than 0.088520
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2103477082 5.7238523056
|
||
2 0.3905120230 10.6263726973
|
||
3 0.6699232095 18.2295378441
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.972508969362465
|
||
@@ 7 2 -108.792344654536322
|
||
@@ 7 3 -108.512933468093522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5140 % / 1.1102 %
|
||
|
||
||T1||/||T2|| : 7.7825
|
||
|
||
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 | | 0.980676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.035017 |
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.033649 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.030094 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.041294 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.041516 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198369
|
||
|
||
|
||
Printed all double excitations greater than 0.025489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1698 % / 0.5617 %
|
||
|
||
||T1||/||T2|| : 11.6494
|
||
|
||
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 | | 0.983630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.017853 |
|
||
| 1 1 5 3 | 5 3 1 1 | 29 10 | (-) 335 | 0.018535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199267
|
||
|
||
|
||
Printed all double excitations greater than 0.017105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7035 % / 3.1419 %
|
||
|
||
||T1||/||T2|| : 5.0005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.948943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.065001 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.059792 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.059158 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.111100 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.048561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.196117
|
||
|
||
|
||
Printed all double excitations greater than 0.039219
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
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 0.2559341670 6.9643229494
|
||
2 0.2876934881 7.8285380405
|
||
3 1.1143285094 30.3224212043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.926922510612883
|
||
@@ 8 2 -108.895163189426256
|
||
@@ 8 3 -108.068528168206726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8766 %
|
||
|
||
Double Excitation Contribution : 2.1234 %
|
||
|
||
||T1||/||T2|| : 6.7893
|
||
|
||
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 | | 0.696745 |
|
||
| 7 2 | 1 1 | 4 | | -0.696745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.040753 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.038949 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.038949 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.040753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.197865
|
||
|
||
Printed all double excitations greater than 0.029144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2706 %
|
||
|
||
Double Excitation Contribution : 2.7294 %
|
||
|
||
||T1||/||T2|| : 5.9697
|
||
|
||
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 | | 0.695079 |
|
||
| 7 2 | 1 1 | 4 | | 0.695078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.037957 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.043678 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.043678 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.037958 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.049295 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.049295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.197252
|
||
|
||
Printed all double excitations greater than 0.033042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8465 %
|
||
|
||
Double Excitation Contribution : 13.1535 %
|
||
|
||
||T1||/||T2|| : 2.5695
|
||
|
||
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 | | 0.655721 |
|
||
| 7 2 | 2 1 | 5 | | 0.655706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.072675 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.072677 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.127511 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.148073 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.148069 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.127514 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.075527 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.075529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.186383
|
||
|
||
Printed all double excitations greater than 0.072535
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
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 0.2092601389 5.6942580401
|
||
2 0.2499799395 6.8023001794
|
||
3 1.1096058889 30.1939121641
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.973596538643008
|
||
@@ 8 2 -108.932876738035091
|
||
@@ 8 3 -108.073250788679672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1611 % / 0.4651 %
|
||
|
||
||T1||/||T2|| : 12.5968
|
||
|
||
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 | | 0.700948 |
|
||
| 7 2 | 1 1 | 4 | | 0.700948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.017867 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.020685 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.016101 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.020685 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.017867 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.016101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199373
|
||
|
||
|
||
Printed all double excitations greater than 0.015827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1910 % / 0.6536 %
|
||
|
||
||T1||/||T2|| : 10.8349
|
||
|
||
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 | | 0.701188 |
|
||
| 7 2 | 1 1 | 4 | | -0.701188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.023342 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.023342 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.024326 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.024326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199154
|
||
|
||
|
||
Printed all double excitations greater than 0.018381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7309 % / 2.8604 %
|
||
|
||
||T1||/||T2|| : 5.1812
|
||
|
||
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 | | 0.689816 |
|
||
| 7 2 | 2 1 | 5 | | 0.689816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.058630 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.069290 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.069290 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.058630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.196376
|
||
|
||
|
||
Printed all double excitations greater than 0.037901
|
||
|
||
|
||
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 : -109.1828566775662637
|
||
Iter. 1: Coupled cluster CCSD energy : -108.8670897788780394
|
||
Iter. 2: Coupled cluster CCSD energy : -108.9979234559268093
|
||
Iter. 3: Coupled cluster CCSD energy : -109.0053414818945186
|
||
Iter. 4: Coupled cluster CCSD energy : -109.0172865247739793
|
||
Iter. 5: Coupled cluster CCSD energy : -109.0218560742399916
|
||
Iter. 6: Coupled cluster CCSD energy : -109.0232117821727513
|
||
Iter. 7: Coupled cluster CCSD energy : -109.0236425548060168
|
||
Iter. 8: Coupled cluster CCSD energy : -109.0237507140060984
|
||
Iter. 9: Coupled cluster CCSD energy : -109.0237379396018440
|
||
Iter. 10: Coupled cluster CCSD energy : -109.0237418819238542
|
||
Iter. 11: Coupled cluster CCSD energy : -109.0237329995215561
|
||
Iter. 12: Coupled cluster CCSD energy : -109.0237347023552132
|
||
Iter. 13: Coupled cluster CCSD energy : -109.0237322444169195
|
||
Iter. 14: Coupled cluster CCSD energy : -109.0237312862039261
|
||
Iter. 15: Coupled cluster CCSD energy : -109.0237306730117695
|
||
Iter. 16: Coupled cluster CCSD energy : -109.0237306890467437
|
||
Iter. 17: Coupled cluster CCSD energy : -109.0237306845847769
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.023730684585
|
||
Final 2-norm of the CC vector function: 5.57844951D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5658815021
|
||
|
||
Total RSTAR energy: -109.1828566776
|
||
|
||
Total CCSD energy: -109.0237306846
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.2409436173 6.5564093442
|
||
2 0.3094309691 8.4200449874
|
||
3 0.3823898684 10.4053576281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.782787067251689
|
||
@@ 1 2 -108.714299715455525
|
||
@@ 1 3 -108.641340816144393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5533 %
|
||
|
||
Double Excitation Contribution : 99.4467 %
|
||
|
||
||T1||/||T2|| : 0.0746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.048039 |
|
||
| 3 3 | 1 1 | 18 | | 0.048039 |
|
||
| 5 5 | 1 2 | 26 | | -0.024227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.404102 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.204334 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.404102 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.744601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.014876
|
||
|
||
Printed all double excitations greater than 0.199446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285699 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.571390 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285694 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285697 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.571390 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4995 %
|
||
|
||
Double Excitation Contribution : 97.5005 %
|
||
|
||
||T1||/||T2|| : 0.1601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.109431 |
|
||
| 3 3 | 1 1 | 18 | | -0.109431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.230114 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.230114 |
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.623647 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.623646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.031620
|
||
|
||
Printed all double excitations greater than 0.197485
|
||
|
||
--------------------------
|
||
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 0.2402231759 6.5368051352
|
||
2 0.4281192642 11.6497177845
|
||
3 0.4367784944 11.8853474267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.783507508699017
|
||
@@ 1 2 -108.595611420434025
|
||
@@ 1 3 -108.586952190148793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0438 % / 99.8735 %
|
||
|
||
||T1||/||T2|| : 0.0288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.019893 |
|
||
| 3 3 | 1 1 | 18 | | 0.019893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.983639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.005748
|
||
|
||
|
||
Printed all double excitations greater than 0.199917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2988 %
|
||
|
||
Double Excitation Contribution (+/-): 14.2068 % / 83.4945 %
|
||
|
||
||T1||/||T2|| : 0.1534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.105068 |
|
||
| 3 3 | 1 1 | 18 | | -0.105068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.255062 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.214010 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.255062 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.214010 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.854759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.030323
|
||
|
||
|
||
Printed all double excitations greater than 0.197688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.2173 %
|
||
|
||
Double Excitation Contribution (+/-): 49.1314 % / 40.6514 %
|
||
|
||
||T1||/||T2|| : 0.3373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.311295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.216122 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.286081 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.216122 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.286081 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.625651 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.338289 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.338289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.063929
|
||
|
||
|
||
Printed all double excitations greater than 0.189508
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
3 5.59134222D-01 3.07804692D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.37268287
|
||
2 0.45042934
|
||
3 0.55913422
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.03078047
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3435437955 9.3483022126
|
||
2 0.3940502383 10.7226524313
|
||
3 0.4430002637 12.0546503799
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.680186889073738
|
||
@@ 2 2 -108.629680446323746
|
||
@@ 2 3 -108.580730420912076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.3182 %
|
||
|
||
Double Excitation Contribution : 83.6818 %
|
||
|
||
||T1||/||T2|| : 0.4416
|
||
|
||
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 | | 0.394791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.690908 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.194521 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.530379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.080792
|
||
|
||
Printed all double excitations greater than 0.182955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0102 %
|
||
|
||
Double Excitation Contribution : 99.9898 %
|
||
|
||
||T1||/||T2|| : 0.0101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | -0.007137 |
|
||
| 4 3 | 1 1 | 12 | | -0.007136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.484268 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.484262 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.484262 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.484263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.002018
|
||
|
||
Printed all double excitations greater than 0.199990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1721 %
|
||
|
||
Double Excitation Contribution : 93.8279 %
|
||
|
||
||T1||/||T2|| : 0.2565
|
||
|
||
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 | | 0.244091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.328703 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.812492 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.316358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.049688
|
||
|
||
Printed all double excitations greater than 0.193730
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
1 3.81700268D-01 6.82240713D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
2 3.81700268D-01-6.82240713D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.38170027
|
||
2 0.38170027
|
||
3 0.42251794
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
1 0.00682241
|
||
2 -0.00682241
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3090527784 8.4097538934
|
||
2 0.3543686831 9.6428623871
|
||
3 0.3718232122 10.1178242844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.714677906213112
|
||
@@ 2 2 -108.669362001512354
|
||
@@ 2 3 -108.651907472420334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0480 %
|
||
|
||
Double Excitation Contribution (+/-): 6.0853 % / 92.8666 %
|
||
|
||
||T1||/||T2|| : 0.1029
|
||
|
||
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 | | -0.094810 |
|
||
| 6 5 | 1 2 | 16 | | -0.022161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.640417 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.239236 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.666931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.020474
|
||
|
||
|
||
Printed all double excitations greater than 0.198949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.5966 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3478 % / 27.0556 %
|
||
|
||
||T1||/||T2|| : 1.2401
|
||
|
||
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 | | 0.772517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.180669 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.346034 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.396598 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.245711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.155688
|
||
|
||
|
||
Printed all double excitations greater than 0.125544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0958 % / 99.7905 %
|
||
|
||
||T1||/||T2|| : 0.0337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | -0.023835 |
|
||
| 4 3 | 1 1 | 12 | | -0.023834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.491321 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.491317 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.491319 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.491319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.006741
|
||
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
3 5.59135217D-01 3.07810202D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.37268416
|
||
2 0.45042707
|
||
3 0.55913522
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.03078102
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3435436385 9.3482979392
|
||
2 0.3940502273 10.7226521344
|
||
3 0.4430002690 12.0546505248
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.680187046119386
|
||
@@ 3 2 -108.629680457237967
|
||
@@ 3 3 -108.580730415587681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.3182 %
|
||
|
||
Double Excitation Contribution : 83.6818 %
|
||
|
||
||T1||/||T2|| : 0.4416
|
||
|
||
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 | | 0.394791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.194521 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.690908 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.530379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.080792
|
||
|
||
Printed all double excitations greater than 0.182956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0102 %
|
||
|
||
Double Excitation Contribution : 99.9898 %
|
||
|
||
||T1||/||T2|| : 0.0101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.007137 |
|
||
| 4 2 | 1 1 | 7 | | -0.007136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.484262 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.484267 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.484262 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.484262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.002018
|
||
|
||
Printed all double excitations greater than 0.199990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1723 %
|
||
|
||
Double Excitation Contribution : 93.8277 %
|
||
|
||
||T1||/||T2|| : 0.2565
|
||
|
||
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 | | -0.244093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.328705 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.316357 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.812491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.049688
|
||
|
||
Printed all double excitations greater than 0.193729
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
1 3.81699206D-01 6.82136778D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
2 3.81699206D-01-6.82136778D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.38169921
|
||
2 0.38169921
|
||
3 0.42251811
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
1 0.00682137
|
||
2 -0.00682137
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3090528220 8.4097550805
|
||
2 0.3543687371 9.6428638560
|
||
3 0.4034957740 10.9796785325
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.714677862587450
|
||
@@ 3 2 -108.669361947530717
|
||
@@ 3 3 -108.620234910616574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0480 %
|
||
|
||
Double Excitation Contribution (+/-): 6.0854 % / 92.8666 %
|
||
|
||
||T1||/||T2|| : 0.1029
|
||
|
||
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 | | -0.094811 |
|
||
| 7 5 | 1 2 | 16 | | -0.022164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.640408 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.239236 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.666940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.020475
|
||
|
||
|
||
Printed all double excitations greater than 0.198949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.5963 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3479 % / 27.0558 %
|
||
|
||
||T1||/||T2|| : 1.2401
|
||
|
||
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 | | 0.772515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.396608 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.180660 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.346035 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.245704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.155687
|
||
|
||
|
||
Printed all double excitations greater than 0.125545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.6449 %
|
||
|
||
Double Excitation Contribution (+/-): 9.8459 % / 13.5092 %
|
||
|
||
||T1||/||T2|| : 1.8116
|
||
|
||
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 | | 0.869229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.210693 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.305846 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | 0.212531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.175094
|
||
|
||
|
||
Printed all double excitations greater than 0.096654
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
1 3.85552445D-01 1.06965329D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
2 3.85552445D-01-1.06965329D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.38555245
|
||
2 0.38555245
|
||
3 0.42202348
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
1 1.069653D-04
|
||
2 -1.069653D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3094310571 8.4200473800
|
||
2 0.3823903156 10.4053697961
|
||
3 0.3855591949 10.4915993874
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.714299627532270
|
||
@@ 4 2 -108.641340368978149
|
||
@@ 4 3 -108.638171489711695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.496003 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495994 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495993 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.496003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3643 %
|
||
|
||
Double Excitation Contribution : 98.6357 %
|
||
|
||
||T1||/||T2|| : 0.1176
|
||
|
||
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 | | 0.080848 |
|
||
| 3 2 | 1 1 | 4 | | 0.080848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.218150 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.468712 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.452808 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.468712 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.452807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.023361
|
||
|
||
Printed all double excitations greater than 0.198631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0166 %
|
||
|
||
Double Excitation Contribution : 99.9834 %
|
||
|
||
||T1||/||T2|| : 0.0129
|
||
|
||
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 | | -0.008804 |
|
||
| 3 2 | 1 1 | 4 | | -0.008804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.496508 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494385 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.496508 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.494385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.002575
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2402232148 6.5368061941
|
||
2 0.3010237357 8.1912725287
|
||
3 0.4064280364 11.0594694521
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.783507469783430
|
||
@@ 4 2 -108.722706948876237
|
||
@@ 4 3 -108.617302648188740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0438 % / 99.8736 %
|
||
|
||
||T1||/||T2|| : 0.0288
|
||
|
||
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 | | -0.019892 |
|
||
| 3 2 | 1 1 | 4 | | -0.019892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.491958 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.491682 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.491958 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.491682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.005748
|
||
|
||
|
||
Printed all double excitations greater than 0.199917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1020 % / 99.6246 %
|
||
|
||
||T1||/||T2|| : 0.0524
|
||
|
||
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 | | -0.036732 |
|
||
| 3 2 | 1 1 | 4 | | 0.036732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.492994 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489486 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.492994 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.489486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.010458
|
||
|
||
|
||
Printed all double excitations greater than 0.199726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9863 %
|
||
|
||
Double Excitation Contribution (+/-): 10.1587 % / 86.8550 %
|
||
|
||
||T1||/||T2|| : 0.1754
|
||
|
||
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 | | -0.119208 |
|
||
| 3 2 | 1 1 | 4 | | 0.119208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.297464 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.415037 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (+) 1118 | -0.213261 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.412064 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.415037 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.412064 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (+) 1220 | 0.213261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
|
||
Printed all single excitations greater than 0.034562
|
||
|
||
|
||
Printed all double excitations greater than 0.196991
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2025959886 5.5129172851
|
||
2 0.3006990519 8.1824374319
|
||
3 0.6206655334 16.8891682952
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.821134695988690
|
||
@@ 5 2 -108.723031632717664
|
||
@@ 5 3 -108.403065151185601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4898 %
|
||
|
||
Double Excitation Contribution : 4.5102 %
|
||
|
||
||T1||/||T2|| : 4.6013
|
||
|
||
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 | | 0.687834 |
|
||
| 7 3 | 1 1 | 22 | | -0.687834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.089362 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.089362 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.065800 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.065800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.195438
|
||
|
||
Printed all double excitations greater than 0.042474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5058 %
|
||
|
||
Double Excitation Contribution : 4.4942 %
|
||
|
||
||T1||/||T2|| : 4.6098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.717276 |
|
||
| 6 2 | 1 1 | 19 | | -0.462714 |
|
||
| 7 3 | 1 1 | 22 | | -0.462714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.077615 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.051941 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.048152 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.051941 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.048152 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.048894 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.048894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.195454
|
||
|
||
Printed all double excitations greater than 0.042399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0373 %
|
||
|
||
Double Excitation Contribution : 11.9627 %
|
||
|
||
||T1||/||T2|| : 2.7128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.367373 |
|
||
| 5 1 | 1 3 | 13 | | 0.618082 |
|
||
| 6 2 | 1 1 | 19 | | 0.393146 |
|
||
| 7 3 | 1 1 | 22 | | 0.393146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.143974 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.117413 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.117413 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.142605 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.142605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.187656
|
||
|
||
Printed all double excitations greater than 0.069174
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0273737454 0.7448775022
|
||
2 0.1140836017 3.1043727177
|
||
3 0.2901175701 7.8945006673
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.996356939225478
|
||
@@ 5 2 -108.909647082892050
|
||
@@ 5 3 -108.733613114440317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1323 % / 0.3445 %
|
||
|
||
||T1||/||T2|| : 14.4465
|
||
|
||
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 | | 0.694961 |
|
||
| 7 3 | 1 1 | 22 | | 0.694961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 205 | -0.004906 |
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.009787 |
|
||
| 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | -0.004366 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.009787 |
|
||
| 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.004366 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006727 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006727 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.005453 |
|
||
| 1 1 5 1 | 4 1 2 2 | 33 6 | (-) 203 | -0.004906 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005453 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003030 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003030 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003833 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.005986 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005020 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.004582 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.003971 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003923 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003277 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.002810 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003876 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005755 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.004838 |
|
||
| 7 3 3 3 | 1 2 1 1 | 22 19 | (+) 634 | 0.003622 |
|
||
| 1 3 5 3 | 5 2 2 1 | 34 19 | (-) 646 | 0.005727 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.004582 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.002810 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003876 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005755 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.004838 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.010696 |
|
||
| 5 5 1 5 | 1 3 3 1 | 13 22 | (+) 727 | 0.003622 |
|
||
| 5 5 1 5 | 4 3 3 1 | 16 22 | (+) 730 | -0.003644 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003833 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009512 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.005020 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004169 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.005986 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.003971 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003923 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003277 |
|
||
| 1 5 5 5 | 1 3 1 1 | 25 22 | (-) 739 | 0.005727 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.005982 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.005982 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003157 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.002915 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011297 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.006753 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011297 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.003872 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003069 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003284 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.007693 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004373 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004373 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | 0.003535 |
|
||
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.008705 |
|
||
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.004889 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.006445 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003425 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.005673 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012724 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002836 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.012137 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.012137 |
|
||
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.004576 |
|
||
| 5 6 2 5 | 2 2 1 2 | 11 17 | (+) 1385 | 0.003152 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002836 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007863 |
|
||
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.004364 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011297 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003157 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.002915 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011297 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.006753 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.003872 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003069 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004373 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003284 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.007693 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004373 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002836 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003535 |
|
||
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.008705 |
|
||
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.004889 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006445 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012724 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003425 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.005673 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.012137 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002836 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007863 |
|
||
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | 0.004576 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.012137 |
|
||
| 5 7 3 5 | 2 2 1 2 | 12 17 | (+) 1746 | 0.003152 |
|
||
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.004364 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009512 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.010696 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004169 |
|
||
| 4 2 5 3 | 1 2 2 1 | 11 7 | (+) 1851 | 0.003644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199523
|
||
|
||
|
||
Printed all double excitations greater than 0.002762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0705 % / 0.5058 %
|
||
|
||
||T1||/||T2|| : 13.1341
|
||
|
||
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 | | 0.701061 |
|
||
| 7 3 | 1 1 | 22 | | -0.701061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.023378 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.023378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199423
|
||
|
||
|
||
Printed all double excitations greater than 0.015184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1364 % / 0.8111 %
|
||
|
||
||T1||/||T2|| : 10.2243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.976819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.033098 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.033098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199050
|
||
|
||
|
||
Printed all double excitations greater than 0.019468
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1943951157 5.2897601818
|
||
2 0.3514975983 9.5647361959
|
||
3 0.5789840355 15.7549570416
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.829335568885242
|
||
@@ 6 2 -108.672233086298078
|
||
@@ 6 3 -108.444746649077132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5379 %
|
||
|
||
Double Excitation Contribution : 5.4621 %
|
||
|
||
||T1||/||T2|| : 4.1603
|
||
|
||
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 | | 0.966843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.048122 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074069 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.126342 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.068979 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.055649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.194461
|
||
|
||
Printed all double excitations greater than 0.046742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1690 %
|
||
|
||
Double Excitation Contribution : 3.8310 %
|
||
|
||
||T1||/||T2|| : 5.0102
|
||
|
||
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 | | 0.971724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.046467 |
|
||
| 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.040455 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.059987 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.055123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.196132
|
||
|
||
Printed all double excitations greater than 0.039146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.1244 %
|
||
|
||
Double Excitation Contribution : 48.8756 %
|
||
|
||
||T1||/||T2|| : 1.0227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.691651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.523177 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.189270 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.349709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.143003
|
||
|
||
Printed all double excitations greater than 0.139822
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1465741177 3.9884846331
|
||
2 0.2988315184 8.1316192625
|
||
3 0.5958270629 16.2132791316
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.877156566844775
|
||
@@ 6 2 -108.724899166138513
|
||
@@ 6 3 -108.427903621672598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1323 % / 0.9337 %
|
||
|
||
||T1||/||T2|| : 9.6340
|
||
|
||
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 | | 0.985047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.028916 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.020659 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022189 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.029025 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.040954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0869 % / 0.7629 %
|
||
|
||
||T1||/||T2|| : 10.8016
|
||
|
||
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 | | 0.982619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022593 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.023967 |
|
||
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.020819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.1735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5426 % / 18.2839 %
|
||
|
||
||T1||/||T2|| : 2.0765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.885837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.168407 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.124554 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.326384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.180193
|
||
|
||
|
||
Printed all double excitations greater than 0.086779
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1943951157 5.2897601818
|
||
2 0.3514975983 9.5647361959
|
||
3 0.5789840355 15.7549570416
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.829335568885242
|
||
@@ 7 2 -108.672233086298078
|
||
@@ 7 3 -108.444746649077132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5379 %
|
||
|
||
Double Excitation Contribution : 5.4621 %
|
||
|
||
||T1||/||T2|| : 4.1603
|
||
|
||
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 | | 0.966843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074069 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.048122 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.126342 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.068979 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.194461
|
||
|
||
Printed all double excitations greater than 0.046742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1690 %
|
||
|
||
Double Excitation Contribution : 3.8310 %
|
||
|
||
||T1||/||T2|| : 5.0102
|
||
|
||
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 | | 0.971724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.046467 |
|
||
| 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.040455 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.059987 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.055123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.196132
|
||
|
||
Printed all double excitations greater than 0.039146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.1244 %
|
||
|
||
Double Excitation Contribution : 48.8756 %
|
||
|
||
||T1||/||T2|| : 1.0227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.691651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.523177 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.189270 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.349709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.143003
|
||
|
||
Printed all double excitations greater than 0.139822
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1465741177 3.9884846331
|
||
2 0.2988315184 8.1316192625
|
||
3 0.5958270629 16.2132791316
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.877156566844775
|
||
@@ 7 2 -108.724899166138513
|
||
@@ 7 3 -108.427903621672598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1323 % / 0.9337 %
|
||
|
||
||T1||/||T2|| : 9.6340
|
||
|
||
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 | | 0.985047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.020659 |
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022189 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.028916 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.029025 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.040954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0869 % / 0.7629 %
|
||
|
||
||T1||/||T2|| : 10.8016
|
||
|
||
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 | | 0.982619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022593 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.023967 |
|
||
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.020819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.1735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5426 % / 18.2839 %
|
||
|
||
||T1||/||T2|| : 2.0765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.885837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.168407 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.124554 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.326384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.180193
|
||
|
||
|
||
Printed all double excitations greater than 0.086779
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1796721691 4.8891284262
|
||
2 0.2025964104 5.5129287636
|
||
3 0.9010063894 24.5176310375
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.844058515449404
|
||
@@ 8 2 -108.821134274160741
|
||
@@ 8 3 -108.122724295188505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0879 %
|
||
|
||
Double Excitation Contribution : 2.9121 %
|
||
|
||
||T1||/||T2|| : 5.7740
|
||
|
||
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 | | 0.693426 |
|
||
| 7 2 | 1 1 | 4 | | -0.693426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.043536 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.040002 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.040002 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.043536 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.035305 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.035305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.197066
|
||
|
||
Printed all double excitations greater than 0.034130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4898 %
|
||
|
||
Double Excitation Contribution : 4.5102 %
|
||
|
||
||T1||/||T2|| : 4.6013
|
||
|
||
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 | | 0.687835 |
|
||
| 7 2 | 1 1 | 4 | | 0.687835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.046011 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.050220 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.050220 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.046011 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.065793 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.065793 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.045607 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.045607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.195438
|
||
|
||
Printed all double excitations greater than 0.042475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5287 %
|
||
|
||
Double Excitation Contribution : 99.4713 %
|
||
|
||
||T1||/||T2|| : 0.0729
|
||
|
||
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 | | 0.015147 |
|
||
| 7 2 | 1 1 | 4 | | 0.015145 |
|
||
| 8 1 | 1 3 | 3 | | 0.067137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.648771 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.648854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9203
|
||
|
||
Printed all single excitations greater than 0.014542
|
||
|
||
Printed all double excitations greater than 0.199471
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1140827561 3.1043497084
|
||
2 0.1546615997 4.2085562126
|
||
3 0.7175496669 19.5255196755
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.909647928467649
|
||
@@ 8 2 -108.869069084861209
|
||
@@ 8 3 -108.306181017692808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0705 % / 0.5058 %
|
||
|
||
||T1||/||T2|| : 13.1339
|
||
|
||
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 | | 0.701061 |
|
||
| 7 2 | 1 1 | 4 | | 0.701061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.016945 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.016945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199423
|
||
|
||
|
||
Printed all double excitations greater than 0.015184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0841 % / 0.8993 %
|
||
|
||
||T1||/||T2|| : 10.0341
|
||
|
||
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 | | 0.700365 |
|
||
| 7 2 | 1 1 | 4 | | -0.700365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.021558 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.021558 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.032228 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.032228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5093 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5480 % / 97.9427 %
|
||
|
||
||T1||/||T2|| : 0.1238
|
||
|
||
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 | | 0.037456 |
|
||
| 8 1 | 1 3 | 3 | | -0.114788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.684891 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.684891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.024571
|
||
|
||
|
||
Printed all double excitations greater than 0.198485
|
||
|
||
|
||
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 : -109.0237306845847769
|
||
Iter. 1: Coupled cluster CC3 energy : -109.0863235312282171
|
||
Iter. 2: Coupled cluster CC3 energy : -109.0645403449697284
|
||
Iter. 3: Coupled cluster CC3 energy : -109.0665980034389690
|
||
Iter. 4: Coupled cluster CC3 energy : -109.0684119483043588
|
||
Iter. 5: Coupled cluster CC3 energy : -109.0692436483814589
|
||
Iter. 6: Coupled cluster CC3 energy : -109.0699581818794854
|
||
Iter. 7: Coupled cluster CC3 energy : -109.0702225472954012
|
||
Iter. 8: Coupled cluster CC3 energy : -109.0702570310081398
|
||
Iter. 9: Coupled cluster CC3 energy : -109.0702575224583626
|
||
Iter. 10: Coupled cluster CC3 energy : -109.0702569379064357
|
||
Iter. 11: Coupled cluster CC3 energy : -109.0702576735954779
|
||
Iter. 12: Coupled cluster CC3 energy : -109.0702574737419610
|
||
Iter. 13: Coupled cluster CC3 energy : -109.0702576567190647
|
||
Iter. 14: Coupled cluster CC3 energy : -109.0702577127502906
|
||
Iter. 15: Coupled cluster CC3 energy : -109.0702577474981894
|
||
Iter. 16: Coupled cluster CC3 energy : -109.0702577870283676
|
||
Iter. 17: Coupled cluster CC3 energy : -109.0702577908582498
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.070257790858
|
||
Final 2-norm of the CC vector function: 1.22100032D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5658815021
|
||
|
||
Total RSTAR energy: -109.0237306846
|
||
|
||
Total CC3 energy: -109.0702577909
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.382390
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1903739598 5.1803389623
|
||
2 0.2697736258 7.3409137827
|
||
3 0.3252156618 8.8495683231
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.879883831108003
|
||
@@ 1 2 -108.800484165010062
|
||
@@ 1 3 -108.745042129102160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4076 %
|
||
|
||
Double Excitation Contribution : 99.5924 %
|
||
|
||
||T1||/||T2|| : 0.0640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.042921 |
|
||
| 3 3 | 1 1 | 18 | | 0.042921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.407400 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.218520 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.407400 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.729405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.012769
|
||
|
||
Printed all double excitations greater than 0.199592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285513 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.571026 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285513 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285513 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.571026 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5405 %
|
||
|
||
Double Excitation Contribution : 99.4595 %
|
||
|
||
||T1||/||T2|| : 0.0737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.050223 |
|
||
| 3 3 | 1 1 | 18 | | -0.050223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.445483 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.445483 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.460826 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.460825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9092
|
||
|
||
Printed all single excitations greater than 0.014704
|
||
|
||
Printed all double excitations greater than 0.199459
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.325216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191997 5.224500
|
||
2 0.271211 7.380013
|
||
3 0.327286 8.905901
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.327286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191939 5.222938
|
||
2 0.271159 7.378618
|
||
3 0.327214 8.903957
|
||
|
||
Converged root to diff. 0.000071 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.743043385283400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4131 %
|
||
|
||
Double Excitation Contribution : 99.5869 %
|
||
|
||
||T1||/||T2|| : 0.0644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.043187 |
|
||
| 3 3 | 1 1 | 18 | | 0.043187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.407488 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.218494 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.407488 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.729420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.012855
|
||
|
||
Printed all double excitations greater than 0.199586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285524 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.571032 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285524 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285519 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.571024 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5633 %
|
||
|
||
Double Excitation Contribution : 99.4367 %
|
||
|
||
||T1||/||T2|| : 0.0753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.051317 |
|
||
| 3 3 | 1 1 | 18 | | -0.051317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.448607 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.448606 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.458309 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.458309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9099
|
||
|
||
Printed all single excitations greater than 0.015011
|
||
|
||
Printed all double excitations greater than 0.199436
|
||
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= 0.271159
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.193464 5.264433
|
||
2 0.272517 7.415556
|
||
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= 0.272517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.193428 5.263447
|
||
2 0.272484 7.414674
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.797773518426482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4181 %
|
||
|
||
Double Excitation Contribution : 99.5819 %
|
||
|
||
||T1||/||T2|| : 0.0648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.043426 |
|
||
| 3 3 | 1 1 | 18 | | 0.043426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.407559 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.218471 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.407559 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.729448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.012933
|
||
|
||
Printed all double excitations greater than 0.199581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285528 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.571040 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285528 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285523 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.571032 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.193428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195487 5.319484
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.195487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195435 5.318065
|
||
|
||
Converged root to diff. 0.000052 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.874822501645468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4250 %
|
||
|
||
Double Excitation Contribution : 99.5750 %
|
||
|
||
||T1||/||T2|| : 0.0653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.043748 |
|
||
| 3 3 | 1 1 | 18 | | 0.043748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.407664 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.218433 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.407664 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.729465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.013039
|
||
|
||
Printed all double excitations greater than 0.199575
|
||
|
||
--------------------------
|
||
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= 0.436778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1917836445 5.2186984354
|
||
2 0.3650731984 9.9341470651
|
||
3 0.3659558752 9.9581659245
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.878474146370053
|
||
@@ 1 2 -108.705184592508004
|
||
@@ 1 3 -108.704301915636833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0447 % / 99.8659 %
|
||
|
||
||T1||/||T2|| : 0.0299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.020855 |
|
||
| 3 3 | 1 1 | 18 | | 0.020855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.981755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.005977
|
||
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9679 %
|
||
|
||
Double Excitation Contribution (+/-): 14.9563 % / 84.0758 %
|
||
|
||
||T1||/||T2|| : 0.0989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.067367 |
|
||
| 3 3 | 1 1 | 18 | | -0.067367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.264309 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.213159 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.264309 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.213159 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.856666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.019677
|
||
|
||
|
||
Printed all double excitations greater than 0.199030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.9577 %
|
||
|
||
Double Excitation Contribution (+/-): 19.9893 % / 72.0530 %
|
||
|
||
||T1||/||T2|| : 0.2940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.278977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.205985 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.205985 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.391907 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.554268 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.554268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.056419
|
||
|
||
|
||
Printed all double excitations greater than 0.191877
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.365956
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.193804 5.273681
|
||
2 0.367735 10.006573
|
||
3 0.368672 10.032062
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.368672
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.193728 5.271612
|
||
2 0.367635 10.003870
|
||
3 0.368571 10.029326
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.368571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.193731 5.271689
|
||
2 0.367639 10.003966
|
||
3 0.368574 10.029421
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.701683355225370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0447 % / 99.8661 %
|
||
|
||
||T1||/||T2|| : 0.0299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.020838 |
|
||
| 3 3 | 1 1 | 18 | | 0.020838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.981782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.005973
|
||
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0093 %
|
||
|
||
Double Excitation Contribution (+/-): 14.9169 % / 84.0737 %
|
||
|
||
||T1||/||T2|| : 0.1010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.068857 |
|
||
| 3 3 | 1 1 | 18 | | -0.068857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.263872 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.213143 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.263872 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.213143 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.856755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.020093
|
||
|
||
|
||
Printed all double excitations greater than 0.198988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0359 %
|
||
|
||
Double Excitation Contribution (+/-): 18.7476 % / 73.2165 %
|
||
|
||
||T1||/||T2|| : 0.2956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.280253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.200053 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.200053 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.379655 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.561472 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.561472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.056695
|
||
|
||
|
||
Printed all double excitations greater than 0.191796
|
||
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= 0.367639
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.193757 5.272399
|
||
2 0.367672 10.004855
|
||
|
||
Converged root to diff. -0.000033 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.702586126206938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0447 % / 99.8661 %
|
||
|
||
||T1||/||T2|| : 0.0299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.020838 |
|
||
| 3 3 | 1 1 | 18 | | 0.020838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.981782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.005973
|
||
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0093 %
|
||
|
||
Double Excitation Contribution (+/-): 14.9169 % / 84.0737 %
|
||
|
||
||T1||/||T2|| : 0.1010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.068857 |
|
||
| 3 3 | 1 1 | 18 | | -0.068857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.263872 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.213143 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.263872 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.213143 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.856755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.020093
|
||
|
||
|
||
Printed all double excitations greater than 0.198988
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.193757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198314 5.396386
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.198314
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198200 5.393305
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.198200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198203 5.393381
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.872054663539927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0444 % / 99.8666 %
|
||
|
||
||T1||/||T2|| : 0.0298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.020809 |
|
||
| 3 3 | 1 1 | 18 | | 0.020809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.981846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.005966
|
||
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.443000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2737727540 7.4497355956
|
||
2 0.3291701365 8.9571750539
|
||
3 0.3759519250 10.2301722756
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.796485036847400
|
||
@@ 2 2 -108.741087654388934
|
||
@@ 2 3 -108.694305865858567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.8575 %
|
||
|
||
Double Excitation Contribution : 92.1425 %
|
||
|
||
||T1||/||T2|| : 0.2920
|
||
|
||
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 | | 0.058893 |
|
||
| 6 5 | 1 2 | 16 | | 0.271311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.713613 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.223428 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.567220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.056062
|
||
|
||
Printed all double excitations greater than 0.191982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0103 %
|
||
|
||
Double Excitation Contribution : 99.9897 %
|
||
|
||
||T1||/||T2|| : 0.0102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | -0.007187 |
|
||
| 4 3 | 1 1 | 12 | | -0.007187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492101 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492101 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.492101 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.492101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.002033
|
||
|
||
Printed all double excitations greater than 0.199990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1235 %
|
||
|
||
Double Excitation Contribution : 98.8765 %
|
||
|
||
||T1||/||T2|| : 0.1066
|
||
|
||
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 | | 0.027432 |
|
||
| 6 5 | 1 2 | 16 | | 0.100425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.420540 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.832807 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.235992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.021199
|
||
|
||
Printed all double excitations greater than 0.198873
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.375952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276586 7.526276
|
||
2 0.331851 9.030115
|
||
3 0.378702 10.305011
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.378702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276475 7.523269
|
||
2 0.331744 9.027206
|
||
3 0.378593 10.302044
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.378593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276480 7.523398
|
||
2 0.331748 9.027322
|
||
3 0.378597 10.302161
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.691660326390888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0641 %
|
||
|
||
Double Excitation Contribution : 91.9359 %
|
||
|
||
||T1||/||T2|| : 0.2962
|
||
|
||
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 | | 0.059320 |
|
||
| 6 5 | 1 2 | 16 | | 0.274967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.713156 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.222683 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.566459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.056795
|
||
|
||
Printed all double excitations greater than 0.191766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0103 %
|
||
|
||
Double Excitation Contribution : 99.9897 %
|
||
|
||
||T1||/||T2|| : 0.0102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | -0.007177 |
|
||
| 4 3 | 1 1 | 12 | | -0.007177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491932 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491932 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491932 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.491932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.002030
|
||
|
||
Printed all double excitations greater than 0.199990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1862 %
|
||
|
||
Double Excitation Contribution : 98.8138 %
|
||
|
||
||T1||/||T2|| : 0.1096
|
||
|
||
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 | | 0.027506 |
|
||
| 6 5 | 1 2 | 16 | | 0.103432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.418421 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.832871 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.237644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.021783
|
||
|
||
Printed all double excitations greater than 0.198810
|
||
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= 0.331748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278342 7.574074
|
||
2 0.333531 9.075841
|
||
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= 0.333531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278274 7.572231
|
||
2 0.333464 9.074024
|
||
|
||
Converged root to diff. 0.000067 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.736793538310906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2009 %
|
||
|
||
Double Excitation Contribution : 91.7991 %
|
||
|
||
||T1||/||T2|| : 0.2989
|
||
|
||
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 | | 0.059609 |
|
||
| 6 5 | 1 2 | 16 | | 0.277359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.712818 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.222232 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.565962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.057275
|
||
|
||
Printed all double excitations greater than 0.191624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0103 %
|
||
|
||
Double Excitation Contribution : 99.9897 %
|
||
|
||
||T1||/||T2|| : 0.0102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | -0.007177 |
|
||
| 4 3 | 1 1 | 12 | | -0.007177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491821 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491821 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491821 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.491821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.002030
|
||
|
||
Printed all double excitations greater than 0.199990
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280372 7.629314
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.280372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280296 7.627254
|
||
|
||
Converged root to diff. 0.000076 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.789961353107927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.3562 %
|
||
|
||
Double Excitation Contribution : 91.6438 %
|
||
|
||
||T1||/||T2|| : 0.3020
|
||
|
||
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 | | 0.059934 |
|
||
| 6 5 | 1 2 | 16 | | 0.280050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.712483 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.221711 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.565343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.057814
|
||
|
||
Printed all double excitations greater than 0.191462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.371823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2373980282 6.4599289562
|
||
2 0.2861782719 7.7873069091
|
||
3 0.3091711646 8.4129753471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.832859762652461
|
||
@@ 2 2 -108.784079518964106
|
||
@@ 2 3 -108.761086626238594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4327 %
|
||
|
||
Double Excitation Contribution (+/-): 4.8034 % / 93.7639 %
|
||
|
||
||T1||/||T2|| : 0.1206
|
||
|
||
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 | | -0.085172 |
|
||
| 6 5 | 1 2 | 16 | | 0.078963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.646871 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.210707 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.670100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.023939
|
||
|
||
|
||
Printed all double excitations greater than 0.198562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.2035 %
|
||
|
||
Double Excitation Contribution (+/-): 30.8079 % / 49.9886 %
|
||
|
||
||T1||/||T2|| : 0.4875
|
||
|
||
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 | | 0.434279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.200544 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.548718 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.565718 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.346330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.087644
|
||
|
||
|
||
Printed all double excitations greater than 0.179774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0973 % / 99.8152 %
|
||
|
||
||T1||/||T2|| : 0.0296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | -0.020913 |
|
||
| 4 3 | 1 1 | 12 | | -0.020913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.493903 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.493903 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493903 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.493903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.005915
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.309171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239922 6.528612
|
||
2 0.289096 7.866694
|
||
3 0.311692 8.481565
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239823 6.525915
|
||
2 0.288986 7.863702
|
||
3 0.311593 8.478881
|
||
|
||
Converged root to diff. 0.000099 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.758664629302928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3678 %
|
||
|
||
Double Excitation Contribution (+/-): 4.8243 % / 93.8078 %
|
||
|
||
||T1||/||T2|| : 0.1178
|
||
|
||
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 | | -0.085647 |
|
||
| 6 5 | 1 2 | 16 | | 0.074200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.647114 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.211240 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.670102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.023391
|
||
|
||
|
||
Printed all double excitations greater than 0.198627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.8278 %
|
||
|
||
Double Excitation Contribution (+/-): 30.5105 % / 49.6617 %
|
||
|
||
||T1||/||T2|| : 0.4973
|
||
|
||
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 | | 0.441299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.201013 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.546065 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.563834 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.344585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.089057
|
||
|
||
|
||
Printed all double excitations greater than 0.179078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0971 % / 99.8150 %
|
||
|
||
||T1||/||T2|| : 0.0297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | -0.020966 |
|
||
| 4 3 | 1 1 | 12 | | -0.020966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.493878 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.493878 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493878 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.493878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.005930
|
||
|
||
|
||
Printed all double excitations greater than 0.199912
|
||
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= 0.288986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240706 6.549949
|
||
2 0.289995 7.891171
|
||
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= 0.289995
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240667 6.548877
|
||
2 0.289958 7.890171
|
||
|
||
Converged root to diff. 0.000037 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.780299348146173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3487 %
|
||
|
||
Double Excitation Contribution (+/-): 4.8299 % / 93.8214 %
|
||
|
||
||T1||/||T2|| : 0.1169
|
||
|
||
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 | | -0.085839 |
|
||
| 6 5 | 1 2 | 16 | | 0.072668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.647184 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.211384 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.670099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.023226
|
||
|
||
|
||
Printed all double excitations greater than 0.198647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.0377 %
|
||
|
||
Double Excitation Contribution (+/-): 30.4124 % / 49.5498 %
|
||
|
||
||T1||/||T2|| : 0.5006
|
||
|
||
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 | | 0.443633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.201156 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.545186 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.563186 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.344007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.089527
|
||
|
||
|
||
Printed all double excitations greater than 0.178843
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242525 6.599441
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.242525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242456 6.597568
|
||
|
||
Converged root to diff. 0.000069 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.827801614309806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3075 %
|
||
|
||
Double Excitation Contribution (+/-): 4.8394 % / 93.8531 %
|
||
|
||
||T1||/||T2|| : 0.1151
|
||
|
||
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 | | -0.086181 |
|
||
| 6 5 | 1 2 | 16 | | 0.069351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.647347 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.211635 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.670099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.022869
|
||
|
||
|
||
Printed all double excitations greater than 0.198688
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.443000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2737727537 7.4497355872
|
||
2 0.3291701363 8.9571750491
|
||
3 0.3759519241 10.2301722502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.796485037158106
|
||
@@ 3 2 -108.741087654566940
|
||
@@ 3 3 -108.694305866793457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.8575 %
|
||
|
||
Double Excitation Contribution : 92.1425 %
|
||
|
||
||T1||/||T2|| : 0.2920
|
||
|
||
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 | | 0.058893 |
|
||
| 7 5 | 1 2 | 16 | | 0.271311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.223428 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.713613 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.567220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.056062
|
||
|
||
Printed all double excitations greater than 0.191982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0103 %
|
||
|
||
Double Excitation Contribution : 99.9897 %
|
||
|
||
||T1||/||T2|| : 0.0102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.007187 |
|
||
| 4 2 | 1 1 | 7 | | -0.007187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.492101 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.492100 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.492101 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.492101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.002033
|
||
|
||
Printed all double excitations greater than 0.199990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1235 %
|
||
|
||
Double Excitation Contribution : 98.8765 %
|
||
|
||
||T1||/||T2|| : 0.1066
|
||
|
||
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 | | -0.027432 |
|
||
| 7 5 | 1 2 | 16 | | -0.100425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.420540 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.235992 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.832807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.021199
|
||
|
||
Printed all double excitations greater than 0.198873
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.375952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276586 7.526276
|
||
2 0.331851 9.030115
|
||
3 0.378702 10.305011
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.378702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276475 7.523269
|
||
2 0.331744 9.027206
|
||
3 0.378593 10.302044
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.378593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276480 7.523398
|
||
2 0.331748 9.027322
|
||
3 0.378597 10.302161
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.691660326451327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0641 %
|
||
|
||
Double Excitation Contribution : 91.9359 %
|
||
|
||
||T1||/||T2|| : 0.2962
|
||
|
||
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 | | 0.059320 |
|
||
| 7 5 | 1 2 | 16 | | 0.274967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.222683 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.713156 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.566459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.056795
|
||
|
||
Printed all double excitations greater than 0.191766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0103 %
|
||
|
||
Double Excitation Contribution : 99.9897 %
|
||
|
||
||T1||/||T2|| : 0.0102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.007177 |
|
||
| 4 2 | 1 1 | 7 | | -0.007177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.491932 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.491932 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491932 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.491932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.002030
|
||
|
||
Printed all double excitations greater than 0.199990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1862 %
|
||
|
||
Double Excitation Contribution : 98.8138 %
|
||
|
||
||T1||/||T2|| : 0.1096
|
||
|
||
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 | | -0.027506 |
|
||
| 7 5 | 1 2 | 16 | | -0.103432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.418421 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.237644 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.832871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.021783
|
||
|
||
Printed all double excitations greater than 0.198810
|
||
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= 0.331748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278342 7.574074
|
||
2 0.333531 9.075841
|
||
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= 0.333531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278274 7.572231
|
||
2 0.333464 9.074024
|
||
|
||
Converged root to diff. 0.000067 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.736793538289390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2009 %
|
||
|
||
Double Excitation Contribution : 91.7991 %
|
||
|
||
||T1||/||T2|| : 0.2989
|
||
|
||
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 | | 0.059609 |
|
||
| 7 5 | 1 2 | 16 | | 0.277359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.222232 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.712818 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.565962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.057275
|
||
|
||
Printed all double excitations greater than 0.191624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0103 %
|
||
|
||
Double Excitation Contribution : 99.9897 %
|
||
|
||
||T1||/||T2|| : 0.0102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.007177 |
|
||
| 4 2 | 1 1 | 7 | | -0.007177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.491821 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.491821 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491821 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.491821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.002030
|
||
|
||
Printed all double excitations greater than 0.199990
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280372 7.629314
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.280372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280296 7.627254
|
||
|
||
Converged root to diff. 0.000076 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.789961353107628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.3562 %
|
||
|
||
Double Excitation Contribution : 91.6438 %
|
||
|
||
||T1||/||T2|| : 0.3020
|
||
|
||
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 | | 0.059934 |
|
||
| 7 5 | 1 2 | 16 | | 0.280050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.221711 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.712483 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.565343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.057814
|
||
|
||
Printed all double excitations greater than 0.191462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.403496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2360626133 6.4235904676
|
||
2 0.2846289403 7.7451474531
|
||
3 0.3078386279 8.3767151772
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.834195177575580
|
||
@@ 3 2 -108.785628850509539
|
||
@@ 3 3 -108.762419163003926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4702 %
|
||
|
||
Double Excitation Contribution (+/-): 4.7925 % / 93.7373 %
|
||
|
||
||T1||/||T2|| : 0.1222
|
||
|
||
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 | | -0.084896 |
|
||
| 7 5 | 1 2 | 16 | | 0.081590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.646725 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.210425 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.670093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.024250
|
||
|
||
|
||
Printed all double excitations greater than 0.198524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8814 %
|
||
|
||
Double Excitation Contribution (+/-): 30.9582 % / 50.1604 %
|
||
|
||
||T1||/||T2|| : 0.4825
|
||
|
||
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 | | 0.430613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.566705 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.200253 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.550052 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.347254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.086905
|
||
|
||
|
||
Printed all double excitations greater than 0.180132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0974 % / 99.8154 %
|
||
|
||
||T1||/||T2|| : 0.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.020884 |
|
||
| 4 2 | 1 1 | 7 | | -0.020884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.493914 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.493925 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493922 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.493918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.005907
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.307839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239975 6.530053
|
||
2 0.289156 7.868323
|
||
3 0.311744 8.482985
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239822 6.525877
|
||
2 0.288986 7.863719
|
||
3 0.311591 8.478834
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239828 6.526042
|
||
2 0.288992 7.863874
|
||
3 0.311597 8.478997
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.758660383882031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3680 %
|
||
|
||
Double Excitation Contribution (+/-): 4.8241 % / 93.8079 %
|
||
|
||
||T1||/||T2|| : 0.1178
|
||
|
||
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 | | -0.085651 |
|
||
| 7 5 | 1 2 | 16 | | 0.074203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.647119 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.211232 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.670095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.023392
|
||
|
||
|
||
Printed all double excitations greater than 0.198627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.8271 %
|
||
|
||
Double Excitation Contribution (+/-): 30.5111 % / 49.6618 %
|
||
|
||
||T1||/||T2|| : 0.4973
|
||
|
||
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 | | 0.441290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.563841 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.201020 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.546070 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.344563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.089055
|
||
|
||
|
||
Printed all double excitations greater than 0.179079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0971 % / 99.8150 %
|
||
|
||
||T1||/||T2|| : 0.0297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.020963 |
|
||
| 4 2 | 1 1 | 7 | | -0.020963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.493877 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.493877 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493877 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.493876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.005929
|
||
|
||
|
||
Printed all double excitations greater than 0.199912
|
||
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= 0.288992
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240706 6.549942
|
||
2 0.289995 7.891165
|
||
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= 0.289995
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240667 6.548877
|
||
2 0.289958 7.890171
|
||
|
||
Converged root to diff. 0.000037 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.780299342914020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3487 %
|
||
|
||
Double Excitation Contribution (+/-): 4.8298 % / 93.8215 %
|
||
|
||
||T1||/||T2|| : 0.1169
|
||
|
||
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 | | -0.085838 |
|
||
| 7 5 | 1 2 | 16 | | 0.072672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.647184 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.211381 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.670099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.023227
|
||
|
||
|
||
Printed all double excitations greater than 0.198647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.0374 %
|
||
|
||
Double Excitation Contribution (+/-): 30.4127 % / 49.5500 %
|
||
|
||
||T1||/||T2|| : 0.5006
|
||
|
||
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 | | 0.443629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.563188 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.201153 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.545189 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.344007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.089526
|
||
|
||
|
||
Printed all double excitations greater than 0.178844
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242525 6.599441
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.242525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242456 6.597554
|
||
|
||
Converged root to diff. 0.000069 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.827802149013266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3071 %
|
||
|
||
Double Excitation Contribution (+/-): 4.8391 % / 93.8538 %
|
||
|
||
||T1||/||T2|| : 0.1151
|
||
|
||
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 | | -0.086195 |
|
||
| 7 5 | 1 2 | 16 | | 0.069303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.647336 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.211630 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.670117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.022865
|
||
|
||
|
||
Printed all double excitations greater than 0.198689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.385559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2696922879 7.3387004646
|
||
2 0.3250971445 8.8463433034
|
||
3 0.3377148857 9.1896895075
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.800565502953276
|
||
@@ 4 2 -108.745160646400834
|
||
@@ 4 3 -108.732542905182797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495770 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495770 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495770 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2828 %
|
||
|
||
Double Excitation Contribution : 99.7172 %
|
||
|
||
||T1||/||T2|| : 0.0533
|
||
|
||
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 | | 0.036325 |
|
||
| 3 2 | 1 1 | 4 | | 0.036325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.278274 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.656355 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.656355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.010636
|
||
|
||
Printed all double excitations greater than 0.199717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5002 %
|
||
|
||
Double Excitation Contribution : 99.4998 %
|
||
|
||
||T1||/||T2|| : 0.0709
|
||
|
||
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 | | -0.048745 |
|
||
| 3 2 | 1 1 | 4 | | -0.048745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.673716 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.673716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.014144
|
||
|
||
Printed all double excitations greater than 0.199499
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.270900 7.371563
|
||
2 0.326843 8.893850
|
||
3 0.339037 9.225661
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.270867 7.370666
|
||
2 0.326796 8.892580
|
||
3 0.339001 9.224685
|
||
|
||
Converged root to diff. 0.000036 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.731256856324777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495773 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495773 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495773 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2930 %
|
||
|
||
Double Excitation Contribution : 99.7070 %
|
||
|
||
||T1||/||T2|| : 0.0542
|
||
|
||
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 | | 0.037002 |
|
||
| 3 2 | 1 1 | 4 | | 0.037002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.275379 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.656887 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.656887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.010826
|
||
|
||
Printed all double excitations greater than 0.199707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5045 %
|
||
|
||
Double Excitation Contribution : 99.4955 %
|
||
|
||
||T1||/||T2|| : 0.0712
|
||
|
||
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 | | -0.048969 |
|
||
| 3 2 | 1 1 | 4 | | -0.048969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.673902 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.673902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.014206
|
||
|
||
Printed all double excitations greater than 0.199495
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.326796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.271170 7.378912
|
||
2 0.327230 8.904386
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.327230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.271159 7.378620
|
||
2 0.327215 8.903973
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.743042794864351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495775 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495775 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495775 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2944 %
|
||
|
||
Double Excitation Contribution : 99.7056 %
|
||
|
||
||T1||/||T2|| : 0.0543
|
||
|
||
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 | | 0.037097 |
|
||
| 3 2 | 1 1 | 4 | | 0.037097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.275101 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.656956 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.656956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.010852
|
||
|
||
Printed all double excitations greater than 0.199705
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.271159
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272515 7.415515
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.272515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272483 7.414636
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.797774931957278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495779 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495779 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495779 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 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= 0.406428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1926625798 5.2426154830
|
||
2 0.2446266869 6.6566307659
|
||
3 0.3546479839 9.6504625488
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.877595211016711
|
||
@@ 4 2 -108.825631103935820
|
||
@@ 4 3 -108.715609806973703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0447 % / 99.8660 %
|
||
|
||
||T1||/||T2|| : 0.0299
|
||
|
||
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 | | -0.020857 |
|
||
| 3 2 | 1 1 | 4 | | -0.020857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.486786 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.494977 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.486786 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.494977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.005978
|
||
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1599 % / 99.6014 %
|
||
|
||
||T1||/||T2|| : 0.0489
|
||
|
||
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 | | -0.034356 |
|
||
| 3 2 | 1 1 | 4 | | 0.034356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.465101 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.509713 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.465101 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.509713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.009772
|
||
|
||
|
||
Printed all double excitations greater than 0.199761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2418 %
|
||
|
||
Double Excitation Contribution (+/-): 10.0430 % / 88.7152 %
|
||
|
||
||T1||/||T2|| : 0.1121
|
||
|
||
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 | | -0.076144 |
|
||
| 3 2 | 1 1 | 4 | | 0.076144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.453604 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.422849 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (+) 1118 | -0.214996 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.338657 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.422849 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.338657 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (+) 1220 | 0.214996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
|
||
Printed all single excitations greater than 0.022287
|
||
|
||
|
||
Printed all double excitations greater than 0.198754
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.354648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194117 5.282195
|
||
2 0.246416 6.705307
|
||
3 0.356484 9.700411
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.356484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194066 5.280809
|
||
2 0.246354 6.703628
|
||
3 0.356423 9.698757
|
||
|
||
Converged root to diff. 0.000061 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.713835034740683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0447 % / 99.8662 %
|
||
|
||
||T1||/||T2|| : 0.0299
|
||
|
||
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 | | -0.020830 |
|
||
| 3 2 | 1 1 | 4 | | -0.020830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.486849 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.494934 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.486849 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.494934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.005971
|
||
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1570 % / 99.6037 %
|
||
|
||
||T1||/||T2|| : 0.0490
|
||
|
||
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 | | -0.034395 |
|
||
| 3 2 | 1 1 | 4 | | 0.034395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.465958 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.509148 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.465958 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.509148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.009784
|
||
|
||
|
||
Printed all double excitations greater than 0.199761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2811 %
|
||
|
||
Double Excitation Contribution (+/-): 10.0844 % / 88.6346 %
|
||
|
||
||T1||/||T2|| : 0.1139
|
||
|
||
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 | | -0.077380 |
|
||
| 3 2 | 1 1 | 4 | | 0.077380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.447700 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.423010 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (+) 1118 | -0.215382 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.341556 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.423010 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.341556 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (+) 1220 | 0.215382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
|
||
Printed all single excitations greater than 0.022637
|
||
|
||
|
||
Printed all double excitations greater than 0.198715
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.246354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196992 5.360423
|
||
2 0.249914 6.800499
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196900 5.357930
|
||
2 0.249804 6.797511
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196903 5.358007
|
||
2 0.249807 6.797603
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.820450476465496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0889 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0445 % / 99.8666 %
|
||
|
||
||T1||/||T2|| : 0.0298
|
||
|
||
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 | | -0.020803 |
|
||
| 3 2 | 1 1 | 4 | | -0.020803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.487078 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.494748 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.487078 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.494748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.005964
|
||
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1514 % / 99.6077 %
|
||
|
||
||T1||/||T2|| : 0.0491
|
||
|
||
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 | | -0.034511 |
|
||
| 3 2 | 1 1 | 4 | | 0.034511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.467670 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.507984 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.467670 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.507984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.009817
|
||
|
||
|
||
Printed all double excitations greater than 0.199759
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.196903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198236 5.394277
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.198236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198203 5.393381
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.872054662850474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0889 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0445 % / 99.8666 %
|
||
|
||
||T1||/||T2|| : 0.0298
|
||
|
||
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 | | -0.020798 |
|
||
| 3 2 | 1 1 | 4 | | -0.020798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.487149 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.494692 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.487149 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.494692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.005963
|
||
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.620666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1218175970 3.3148254352
|
||
2 0.1310447362 3.5659086660
|
||
3 0.4472091744 12.1691806675
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.948440193869544
|
||
@@ 5 2 -108.939213054639112
|
||
@@ 5 3 -108.623048616434986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1284 %
|
||
|
||
Double Excitation Contribution : 2.8716 %
|
||
|
||
||T1||/||T2|| : 5.8158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.290828 |
|
||
| 6 2 | 1 1 | 19 | | -0.659682 |
|
||
| 7 3 | 1 1 | 22 | | -0.659682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.038577 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.038577 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063466 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197107
|
||
|
||
Printed all double excitations greater than 0.033892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8039 %
|
||
|
||
Double Excitation Contribution : 3.1961 %
|
||
|
||
||T1||/||T2|| : 5.5034
|
||
|
||
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 | | 0.694740 |
|
||
| 7 3 | 1 1 | 22 | | -0.694740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039602 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039602 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.075650 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.040455 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.075650 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.040455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.196778
|
||
|
||
Printed all double excitations greater than 0.035756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8625 %
|
||
|
||
Double Excitation Contribution : 8.1375 %
|
||
|
||
||T1||/||T2|| : 3.3599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.901012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.136641 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.079301 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.079301 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.093346 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.093346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9276
|
||
|
||
Printed all single excitations greater than 0.191690
|
||
|
||
Printed all double excitations greater than 0.057053
|
||
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= 0.447209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147338 4.009264
|
||
2 0.173158 4.711876
|
||
3 0.467644 12.725243
|
||
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= 0.467644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145705 3.964842
|
||
2 0.168437 4.583414
|
||
3 0.465434 12.665098
|
||
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= 0.465434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145884 3.969707
|
||
2 0.168964 4.597733
|
||
3 0.465677 12.671711
|
||
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= 0.465677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145865 3.969190
|
||
2 0.168910 4.596282
|
||
3 0.465653 12.671057
|
||
|
||
Converged root to diff. 0.000024 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.604605004448786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6919 %
|
||
|
||
Double Excitation Contribution : 3.3081 %
|
||
|
||
||T1||/||T2|| : 5.4064
|
||
|
||
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 | | 0.694189 |
|
||
| 7 3 | 1 1 | 22 | | -0.694189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039822 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039822 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.075283 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.040694 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.075283 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.040694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.196664
|
||
|
||
Printed all double excitations greater than 0.036376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0173 %
|
||
|
||
Double Excitation Contribution : 2.9827 %
|
||
|
||
||T1||/||T2|| : 5.7032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.373682 |
|
||
| 6 2 | 1 1 | 19 | | -0.638381 |
|
||
| 7 3 | 1 1 | 22 | | -0.638381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.039988 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.040421 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.040421 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063929 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.196995
|
||
|
||
Printed all double excitations greater than 0.034541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5482 %
|
||
|
||
Double Excitation Contribution : 8.4518 %
|
||
|
||
||T1||/||T2|| : 3.2912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.876391 |
|
||
| 6 2 | 1 1 | 19 | | 0.213146 |
|
||
| 7 3 | 1 1 | 22 | | 0.213146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.138819 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.082933 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.082933 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.098766 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.098766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.191362
|
||
|
||
Printed all double excitations greater than 0.058144
|
||
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= 0.168910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164642 4.480125
|
||
2 0.217566 5.920264
|
||
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= 0.217566
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162143 4.412138
|
||
2 0.211776 5.762730
|
||
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= 0.211776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162446 4.420372
|
||
2 0.212497 5.782345
|
||
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= 0.212497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162409 4.419374
|
||
2 0.212408 5.779921
|
||
|
||
Converged root to diff. 0.000089 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.857849595586032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5502 %
|
||
|
||
Double Excitation Contribution : 3.4498 %
|
||
|
||
||T1||/||T2|| : 5.2903
|
||
|
||
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 | | 0.693485 |
|
||
| 7 3 | 1 1 | 22 | | -0.693485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.044307 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039996 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039996 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.044307 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.074600 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.040749 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.074600 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.040749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.196520
|
||
|
||
Printed all double excitations greater than 0.037147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7683 %
|
||
|
||
Double Excitation Contribution : 3.2317 %
|
||
|
||
||T1||/||T2|| : 5.4720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.467652 |
|
||
| 6 2 | 1 1 | 19 | | -0.606217 |
|
||
| 7 3 | 1 1 | 22 | | -0.606217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.050061 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.042916 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.042916 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062945 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.062945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.196742
|
||
|
||
Printed all double excitations greater than 0.035954
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164962 4.488840
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.164962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164838 4.485473
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.164838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164844 4.485633
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.905413797525213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5293 %
|
||
|
||
Double Excitation Contribution : 3.4707 %
|
||
|
||
||T1||/||T2|| : 5.2737
|
||
|
||
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 | | 0.693377 |
|
||
| 7 3 | 1 1 | 22 | | -0.693377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.045546 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040011 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040011 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.045546 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.074466 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.040733 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.074466 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.040733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.196499
|
||
|
||
Printed all double excitations greater than 0.037260
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.290118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0353997976 0.9632774934
|
||
2 0.0944185645 2.5692598354
|
||
3 0.2790427824 7.5931403625
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.034857993260786
|
||
@@ 5 2 -108.975839226350203
|
||
@@ 5 3 -108.791215008472079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1210 % / 0.3941 %
|
||
|
||
||T1||/||T2|| : 13.8972
|
||
|
||
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 | | 0.697360 |
|
||
| 7 3 | 1 1 | 22 | | 0.697360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015201 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.014354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0779 % / 0.4236 %
|
||
|
||
||T1||/||T2|| : 14.0848
|
||
|
||
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 | | 0.702729 |
|
||
| 7 3 | 1 1 | 22 | | -0.702729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014848 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014848 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014589 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199498
|
||
|
||
|
||
Printed all double excitations greater than 0.014164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1281 % / 0.8607 %
|
||
|
||
||T1||/||T2|| : 10.0067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.978223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.033169 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.033169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199009
|
||
|
||
|
||
Printed all double excitations greater than 0.019888
|
||
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= 0.279043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.035445 0.964513
|
||
2 0.094837 2.580650
|
||
3 0.279231 7.598267
|
||
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= 0.279231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.035444 0.964492
|
||
2 0.094830 2.580459
|
||
3 0.279228 7.598183
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.791029695734494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1211 % / 0.3941 %
|
||
|
||
||T1||/||T2|| : 13.8960
|
||
|
||
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 | | 0.697341 |
|
||
| 7 3 | 1 1 | 22 | | 0.697341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015210 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.014356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0779 % / 0.4240 %
|
||
|
||
||T1||/||T2|| : 14.0798
|
||
|
||
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 | | 0.702722 |
|
||
| 7 3 | 1 1 | 22 | | -0.702722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014845 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014845 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014574 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199497
|
||
|
||
|
||
Printed all double excitations greater than 0.014169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1281 % / 0.8606 %
|
||
|
||
||T1||/||T2|| : 10.0073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.978207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.033174 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.033174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199009
|
||
|
||
|
||
Printed all double excitations greater than 0.019886
|
||
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= 0.094830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036294 0.987609
|
||
2 0.100920 2.746167
|
||
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= 0.100920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036272 0.987010
|
||
2 0.100747 2.741471
|
||
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= 0.100747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036273 0.987027
|
||
2 0.100752 2.741604
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.969505678991624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1199 % / 0.3919 %
|
||
|
||
||T1||/||T2|| : 13.9428
|
||
|
||
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 | | 0.697015 |
|
||
| 7 3 | 1 1 | 22 | | 0.697015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015037 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199488
|
||
|
||
|
||
Printed all double excitations greater than 0.014308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4938 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0763 % / 0.4299 %
|
||
|
||
||T1||/||T2|| : 14.0200
|
||
|
||
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 | | 0.702610 |
|
||
| 7 3 | 1 1 | 22 | | -0.702610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014817 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014817 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014547 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.199493
|
||
|
||
|
||
Printed all double excitations greater than 0.014229
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.036273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036530 0.994021
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.036530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036529 0.993997
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.033729075221473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1196 % / 0.3914 %
|
||
|
||
||T1||/||T2|| : 13.9539
|
||
|
||
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 | | 0.696923 |
|
||
| 7 3 | 1 1 | 22 | | 0.696923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014992 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199488
|
||
|
||
|
||
Printed all double excitations greater than 0.014296
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.578984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1590234252 4.3272475203
|
||
2 0.3104806960 8.4486095084
|
||
3 0.5110631698 13.9067362703
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.911234365703095
|
||
@@ 6 2 -108.759777094868070
|
||
@@ 6 3 -108.559194621010747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4640 %
|
||
|
||
Double Excitation Contribution : 4.5360 %
|
||
|
||
||T1||/||T2|| : 4.5876
|
||
|
||
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 | | 0.974397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078131 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.105788 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.055569 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.053042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.195411
|
||
|
||
Printed all double excitations greater than 0.042596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2963 %
|
||
|
||
Double Excitation Contribution : 3.7037 %
|
||
|
||
||T1||/||T2|| : 5.0990
|
||
|
||
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 | | 0.975277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.054649 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.075910 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.043499 |
|
||
| 2 1 5 1 | 1 1 2 2 | 19 6 | 731 | 0.042119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196261
|
||
|
||
Printed all double excitations greater than 0.038490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.5599 %
|
||
|
||
Double Excitation Contribution : 65.4401 %
|
||
|
||
||T1||/||T2|| : 0.7267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.566617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.614169 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.244232 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.400454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.117575
|
||
|
||
Printed all double excitations greater than 0.161790
|
||
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= 0.511063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162797 4.429938
|
||
2 0.314221 8.550385
|
||
3 0.514900 14.011148
|
||
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= 0.514900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162600 4.424578
|
||
2 0.314023 8.545004
|
||
3 0.514695 14.005574
|
||
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= 0.514695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162610 4.424853
|
||
2 0.314033 8.545283
|
||
3 0.514708 14.005921
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.555549646058410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3548 %
|
||
|
||
Double Excitation Contribution : 4.6452 %
|
||
|
||
||T1||/||T2|| : 4.5307
|
||
|
||
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 | | 0.973778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078376 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.108526 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.057360 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.053887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.195300
|
||
|
||
Printed all double excitations greater than 0.043106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2951 %
|
||
|
||
Double Excitation Contribution : 3.7049 %
|
||
|
||
||T1||/||T2|| : 5.0982
|
||
|
||
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 | | 0.975147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.054373 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.075443 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.043247 |
|
||
| 2 1 5 1 | 1 1 2 2 | 19 6 | 731 | 0.041802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196260
|
||
|
||
Printed all double excitations greater than 0.038496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.2888 %
|
||
|
||
Double Excitation Contribution : 64.7112 %
|
||
|
||
||T1||/||T2|| : 0.7385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.572224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.610102 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.240594 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.400056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.118809
|
||
|
||
Printed all double excitations greater than 0.160887
|
||
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= 0.314033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171199 4.658553
|
||
2 0.322892 8.786326
|
||
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= 0.322892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170880 4.649889
|
||
2 0.322561 8.777331
|
||
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= 0.322561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170892 4.650199
|
||
2 0.322573 8.777661
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.747684659148092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1144 %
|
||
|
||
Double Excitation Contribution : 4.8856 %
|
||
|
||
||T1||/||T2|| : 4.4123
|
||
|
||
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 | | 0.972381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078788 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.114398 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.061062 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.055810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195053
|
||
|
||
Printed all double excitations greater than 0.044207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2921 %
|
||
|
||
Double Excitation Contribution : 3.7079 %
|
||
|
||
||T1||/||T2|| : 5.0960
|
||
|
||
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 | | 0.974820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.053650 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.074215 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.042585 |
|
||
| 2 1 5 1 | 1 1 2 2 | 19 6 | 731 | 0.041007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.196257
|
||
|
||
Printed all double excitations greater than 0.038512
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.170892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175743 4.782197
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175605 4.778442
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175608 4.778545
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.894649471610592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9905 %
|
||
|
||
Double Excitation Contribution : 5.0095 %
|
||
|
||
||T1||/||T2|| : 4.3545
|
||
|
||
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 | | 0.971628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078895 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.117370 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.062876 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.194926
|
||
|
||
Printed all double excitations greater than 0.044764
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.595827
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1177964689 3.2054049748
|
||
2 0.2676011533 7.2817977980
|
||
3 0.5152604029 14.0209487921
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.952461321923565
|
||
@@ 6 2 -108.802656637539968
|
||
@@ 6 3 -108.554997387934506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1680 % / 0.8076 %
|
||
|
||
||T1||/||T2|| : 10.0746
|
||
|
||
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 | | 0.989072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.022365 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027809 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022844 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.036411 |
|
||
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | -0.019824 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.021328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199022
|
||
|
||
|
||
Printed all double excitations greater than 0.019755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0855 % / 0.7591 %
|
||
|
||
||T1||/||T2|| : 10.8349
|
||
|
||
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 | | 0.985975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.027519 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.027078 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.020521 |
|
||
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.025364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199154
|
||
|
||
|
||
Printed all double excitations greater than 0.018381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.7024 %
|
||
|
||
Double Excitation Contribution (+/-): 9.9956 % / 74.3020 %
|
||
|
||
||T1||/||T2|| : 0.4316
|
||
|
||
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 | | -0.108336 |
|
||
| 6 1 | 1 2 | 4 | | 0.372227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.615661 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.282081 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.550681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.079252
|
||
|
||
|
||
Printed all double excitations greater than 0.183627
|
||
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= 0.515260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121770 3.313523
|
||
2 0.271288 7.382120
|
||
3 0.520764 14.170699
|
||
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= 0.520764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121522 3.306776
|
||
2 0.271056 7.375796
|
||
3 0.520413 14.161152
|
||
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= 0.520413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121538 3.307204
|
||
2 0.271070 7.376191
|
||
3 0.520437 14.161800
|
||
|
||
Converged root to diff. -0.000024 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.549821198447361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1657 % / 0.8216 %
|
||
|
||
||T1||/||T2|| : 10.0143
|
||
|
||
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 | | 0.988894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.022861 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027449 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022937 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.037276 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.020875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199010
|
||
|
||
|
||
Printed all double excitations greater than 0.019873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0852 % / 0.7583 %
|
||
|
||
||T1||/||T2|| : 10.8424
|
||
|
||
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 | | 0.985907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.027329 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.026995 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.020371 |
|
||
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.025186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.5597 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5366 % / 72.9037 %
|
||
|
||
||T1||/||T2|| : 0.4615
|
||
|
||
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 | | -0.108523 |
|
||
| 6 1 | 1 2 | 4 | | 0.397043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.603788 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.275560 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.553743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.083809
|
||
|
||
|
||
Printed all double excitations greater than 0.181593
|
||
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= 0.271070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130502 3.551139
|
||
2 0.279793 7.613568
|
||
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= 0.279793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130257 3.544472
|
||
2 0.279548 7.606884
|
||
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= 0.279548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130264 3.544664
|
||
2 0.279555 7.607071
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.790703053000641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1598 % / 0.8520 %
|
||
|
||
||T1||/||T2|| : 9.8911
|
||
|
||
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 | | 0.988452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023922 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026559 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023099 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.039054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198986
|
||
|
||
|
||
Printed all double excitations greater than 0.020118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0844 % / 0.7552 %
|
||
|
||
||T1||/||T2|| : 10.8678
|
||
|
||
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 | | 0.985692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.026796 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.026713 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.019942 |
|
||
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.024695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199159
|
||
|
||
|
||
Printed all double excitations greater than 0.018326
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.130264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134130 3.649855
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.134130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134041 3.647440
|
||
|
||
Converged root to diff. 0.000089 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.936216850079163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1571 % / 0.8634 %
|
||
|
||
||T1||/||T2|| : 9.8485
|
||
|
||
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 | | 0.988246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024343 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026156 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023143 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.020748 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.039685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.020204
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.578984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1590234252 4.3272475203
|
||
2 0.3104806960 8.4486095084
|
||
3 0.5110631698 13.9067362703
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.911234365703109
|
||
@@ 7 2 -108.759777094868070
|
||
@@ 7 3 -108.559194621010747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4640 %
|
||
|
||
Double Excitation Contribution : 4.5360 %
|
||
|
||
||T1||/||T2|| : 4.5876
|
||
|
||
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 | | 0.974397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078131 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.105788 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.055569 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.053042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.195411
|
||
|
||
Printed all double excitations greater than 0.042596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2963 %
|
||
|
||
Double Excitation Contribution : 3.7037 %
|
||
|
||
||T1||/||T2|| : 5.0990
|
||
|
||
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 | | 0.975277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.054649 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.075910 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.043499 |
|
||
| 3 1 5 1 | 1 1 2 2 | 19 6 | 911 | 0.042119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196261
|
||
|
||
Printed all double excitations greater than 0.038490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.5599 %
|
||
|
||
Double Excitation Contribution : 65.4401 %
|
||
|
||
||T1||/||T2|| : 0.7267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.566617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.614169 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.244232 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.400454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.117575
|
||
|
||
Printed all double excitations greater than 0.161790
|
||
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= 0.511063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162797 4.429938
|
||
2 0.314221 8.550385
|
||
3 0.514900 14.011148
|
||
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= 0.514900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162600 4.424578
|
||
2 0.314023 8.545004
|
||
3 0.514695 14.005574
|
||
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= 0.514695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162610 4.424853
|
||
2 0.314033 8.545283
|
||
3 0.514708 14.005921
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.555549646058410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3548 %
|
||
|
||
Double Excitation Contribution : 4.6452 %
|
||
|
||
||T1||/||T2|| : 4.5307
|
||
|
||
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 | | 0.973778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078376 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.108526 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.057360 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.053887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.195300
|
||
|
||
Printed all double excitations greater than 0.043106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2951 %
|
||
|
||
Double Excitation Contribution : 3.7049 %
|
||
|
||
||T1||/||T2|| : 5.0982
|
||
|
||
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 | | 0.975147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.054373 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.075443 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.043247 |
|
||
| 3 1 5 1 | 1 1 2 2 | 19 6 | 911 | 0.041802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196260
|
||
|
||
Printed all double excitations greater than 0.038496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.2888 %
|
||
|
||
Double Excitation Contribution : 64.7112 %
|
||
|
||
||T1||/||T2|| : 0.7385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.572224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.610102 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.240594 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.400056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.118809
|
||
|
||
Printed all double excitations greater than 0.160887
|
||
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= 0.314033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171199 4.658553
|
||
2 0.322892 8.786326
|
||
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= 0.322892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170880 4.649889
|
||
2 0.322561 8.777331
|
||
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= 0.322561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170892 4.650199
|
||
2 0.322573 8.777661
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.747684659148106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1144 %
|
||
|
||
Double Excitation Contribution : 4.8856 %
|
||
|
||
||T1||/||T2|| : 4.4123
|
||
|
||
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 | | 0.972381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078788 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.114398 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.061062 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195053
|
||
|
||
Printed all double excitations greater than 0.044207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2921 %
|
||
|
||
Double Excitation Contribution : 3.7079 %
|
||
|
||
||T1||/||T2|| : 5.0960
|
||
|
||
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 | | 0.974820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.053650 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.074215 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.042585 |
|
||
| 3 1 5 1 | 1 1 2 2 | 19 6 | 911 | 0.041007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.196257
|
||
|
||
Printed all double excitations greater than 0.038512
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.170892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175743 4.782197
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175605 4.778442
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175608 4.778545
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.894649471610592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9905 %
|
||
|
||
Double Excitation Contribution : 5.0095 %
|
||
|
||
||T1||/||T2|| : 4.3545
|
||
|
||
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 | | 0.971628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078895 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.117370 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.062876 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.194926
|
||
|
||
Printed all double excitations greater than 0.044764
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.595827
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1177964689 3.2054049748
|
||
2 0.2676011533 7.2817977980
|
||
3 0.5152604029 14.0209487921
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.952461321923565
|
||
@@ 7 2 -108.802656637539968
|
||
@@ 7 3 -108.554997387934506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1680 % / 0.8076 %
|
||
|
||
||T1||/||T2|| : 10.0746
|
||
|
||
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 | | 0.989072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027809 |
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022844 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.022365 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.036411 |
|
||
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | -0.019824 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199022
|
||
|
||
|
||
Printed all double excitations greater than 0.019755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0855 % / 0.7591 %
|
||
|
||
||T1||/||T2|| : 10.8349
|
||
|
||
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 | | 0.985975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.027519 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.027078 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.020521 |
|
||
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.025364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199154
|
||
|
||
|
||
Printed all double excitations greater than 0.018381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.7024 %
|
||
|
||
Double Excitation Contribution (+/-): 9.9956 % / 74.3020 %
|
||
|
||
||T1||/||T2|| : 0.4316
|
||
|
||
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 | | -0.108336 |
|
||
| 7 1 | 1 2 | 4 | | 0.372227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.615661 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.282081 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.550681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.079252
|
||
|
||
|
||
Printed all double excitations greater than 0.183627
|
||
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= 0.515260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121770 3.313523
|
||
2 0.271288 7.382120
|
||
3 0.520764 14.170699
|
||
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= 0.520764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121522 3.306776
|
||
2 0.271056 7.375796
|
||
3 0.520413 14.161152
|
||
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= 0.520413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121538 3.307204
|
||
2 0.271070 7.376191
|
||
3 0.520437 14.161800
|
||
|
||
Converged root to diff. -0.000024 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.549821198447361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1657 % / 0.8216 %
|
||
|
||
||T1||/||T2|| : 10.0143
|
||
|
||
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 | | 0.988894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027449 |
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022937 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.022861 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.037276 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.020875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199010
|
||
|
||
|
||
Printed all double excitations greater than 0.019873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0852 % / 0.7583 %
|
||
|
||
||T1||/||T2|| : 10.8424
|
||
|
||
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 | | 0.985907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.027329 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.026995 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.020371 |
|
||
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.025186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.5597 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5366 % / 72.9037 %
|
||
|
||
||T1||/||T2|| : 0.4615
|
||
|
||
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 | | -0.108523 |
|
||
| 7 1 | 1 2 | 4 | | 0.397043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.603788 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.275560 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.553743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.083809
|
||
|
||
|
||
Printed all double excitations greater than 0.181593
|
||
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= 0.271070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130502 3.551139
|
||
2 0.279793 7.613568
|
||
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= 0.279793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130257 3.544472
|
||
2 0.279548 7.606884
|
||
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= 0.279548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130264 3.544664
|
||
2 0.279555 7.607071
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.790703053000641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1598 % / 0.8520 %
|
||
|
||
||T1||/||T2|| : 9.8911
|
||
|
||
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 | | 0.988452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026559 |
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023099 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023922 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.039054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198986
|
||
|
||
|
||
Printed all double excitations greater than 0.020118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0844 % / 0.7552 %
|
||
|
||
||T1||/||T2|| : 10.8678
|
||
|
||
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 | | 0.985692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.026796 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.026713 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.019942 |
|
||
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.024695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199159
|
||
|
||
|
||
Printed all double excitations greater than 0.018326
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.130264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134130 3.649855
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.134130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134041 3.647440
|
||
|
||
Converged root to diff. 0.000089 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.936216850079163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1571 % / 0.8634 %
|
||
|
||
||T1||/||T2|| : 9.8485
|
||
|
||
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 | | 0.988246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026156 |
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023143 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024343 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.020748 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.039685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.020204
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.901006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0536940304 1.4610888903
|
||
2 0.0826812879 2.2498722931
|
||
3 0.7249977927 19.7281934879
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.016563760485226
|
||
@@ 8 2 -108.987576502918998
|
||
@@ 8 3 -108.345259998182215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4110 %
|
||
|
||
Double Excitation Contribution : 1.5890 %
|
||
|
||
||T1||/||T2|| : 7.8698
|
||
|
||
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 | | 0.700596 |
|
||
| 7 2 | 1 1 | 4 | | -0.700596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005982 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005981 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007951 |
|
||
| 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006853 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007951 |
|
||
| 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006853 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.007878 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.007878 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013051 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013051 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.011884 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014048 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015791 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015451 |
|
||
| 5 2 1 3 | 3 1 3 1 | 15 6 | 185 | 0.005536 |
|
||
| 5 2 1 3 | 5 1 3 1 | 17 6 | 187 | -0.005268 |
|
||
| 5 2 1 3 | 2 2 2 1 | 8 7 | 212 | 0.005268 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 7 | 214 | -0.005536 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.011884 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014048 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015451 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015791 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009737 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009737 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022086 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022086 |
|
||
| 6 3 1 1 | 2 1 3 3 | 8 5 | 394 | 0.005464 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.005968 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005898 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006631 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.007205 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.005305 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013294 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.007205 |
|
||
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006036 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006234 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008036 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006349 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.008292 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008036 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024168 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009324 |
|
||
| 6 7 1 5 | 1 1 1 1 | 1 13 | 547 | 0.005071 |
|
||
| 6 7 1 5 | 1 1 2 1 | 4 13 | 550 | 0.005071 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.008292 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024169 |
|
||
| 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005116 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006349 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008198 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022086 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022086 |
|
||
| 7 2 1 1 | 2 1 3 3 | 8 5 | 754 | -0.005464 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.005968 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005898 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006631 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.005305 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013294 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.007205 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.007205 |
|
||
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006036 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006349 |
|
||
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006234 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008036 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.008292 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008036 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009324 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024169 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006349 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.008292 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 14 | 927 | 0.005071 |
|
||
| 7 6 1 5 | 1 2 2 1 | 4 14 | 930 | -0.005071 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024169 |
|
||
| 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005116 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008198 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.011884 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.010582 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014048 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007380 |
|
||
| 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.006950 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011569 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.023020 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008573 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.018802 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007518 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006773 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006665 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.008880 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.019142 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009231 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006821 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007089 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.010582 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.008880 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.011884 |
|
||
| 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.006950 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.023020 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008573 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.019142 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007518 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006773 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006665 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007089 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006821 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014048 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.018802 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007380 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011569 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
Printed all single excitations greater than 0.198405
|
||
|
||
Printed all double excitations greater than 0.005042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0277 %
|
||
|
||
Double Excitation Contribution : 2.9723 %
|
||
|
||
||T1||/||T2|| : 5.7135
|
||
|
||
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 | | 0.695910 |
|
||
| 7 2 | 1 1 | 4 | | 0.695910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.075648 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.038611 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.075648 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.038611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.197005
|
||
|
||
Printed all double excitations greater than 0.034481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5539 %
|
||
|
||
Double Excitation Contribution : 99.4461 %
|
||
|
||
||T1||/||T2|| : 0.0746
|
||
|
||
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 | | 0.036605 |
|
||
| 7 2 | 1 1 | 4 | | 0.036605 |
|
||
| 8 1 | 1 3 | 3 | | 0.052079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.690286 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.690311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.014885
|
||
|
||
Printed all double excitations greater than 0.199445
|
||
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= 0.724998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.092920 2.528471
|
||
2 0.117573 3.199330
|
||
3 0.753248 20.496922
|
||
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= 0.753248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.088104 2.397432
|
||
2 0.113223 3.080965
|
||
3 0.749446 20.393453
|
||
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= 0.749446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.088776 2.415727
|
||
2 0.113830 3.097461
|
||
3 0.749970 20.407733
|
||
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= 0.749970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.088687 2.413307
|
||
2 0.113749 3.095268
|
||
3 0.749899 20.405776
|
||
|
||
Converged root to diff. 0.000072 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.320359284065546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3659 %
|
||
|
||
Double Excitation Contribution : 1.6341 %
|
||
|
||
||T1||/||T2|| : 7.7585
|
||
|
||
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 | | 0.700198 |
|
||
| 7 2 | 1 1 | 4 | | -0.700198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005921 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005921 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.008236 |
|
||
| 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006917 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.008236 |
|
||
| 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006917 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.009755 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.005425 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.009755 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.005425 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013218 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013218 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012015 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.012329 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.012669 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.005270 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014191 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016201 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015713 |
|
||
| 5 2 1 3 | 3 1 3 1 | 15 6 | 185 | 0.005482 |
|
||
| 5 2 1 3 | 5 1 3 1 | 17 6 | 187 | -0.005215 |
|
||
| 5 2 1 3 | 2 2 2 1 | 8 7 | 212 | 0.005215 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 7 | 214 | -0.005482 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012015 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.012669 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.005270 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.012329 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014191 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015713 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016201 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009796 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009796 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022333 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022333 |
|
||
| 6 3 1 1 | 2 1 3 3 | 8 5 | 394 | 0.005314 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006105 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005791 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006694 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.007405 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.005360 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013450 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.007405 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.005257 |
|
||
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006105 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006236 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008492 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006399 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.008226 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008492 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024433 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009411 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.008226 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024433 |
|
||
| 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005335 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006399 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008288 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022333 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022333 |
|
||
| 7 2 1 1 | 2 1 3 3 | 8 5 | 754 | -0.005314 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006105 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005791 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006694 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.005360 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013450 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.007405 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.007405 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.005257 |
|
||
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006105 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006399 |
|
||
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006236 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008492 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.008226 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008492 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009411 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024433 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006399 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.008226 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024433 |
|
||
| 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005335 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008288 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012015 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014191 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007446 |
|
||
| 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.005734 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011686 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.019951 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008648 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019134 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007664 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006886 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006689 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.019622 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009342 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006800 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007066 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012015 |
|
||
| 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.005734 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.019951 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008648 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.019622 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007664 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006886 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006689 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007066 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006800 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014191 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019134 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007446 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011686 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
Printed all single excitations greater than 0.198359
|
||
|
||
Printed all double excitations greater than 0.005113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9116 %
|
||
|
||
Double Excitation Contribution : 3.0884 %
|
||
|
||
||T1||/||T2|| : 5.6017
|
||
|
||
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 | | 0.695277 |
|
||
| 7 2 | 1 1 | 4 | | 0.695277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.075838 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.039923 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.075838 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.039923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.196887
|
||
|
||
Printed all double excitations greater than 0.035148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5352 %
|
||
|
||
Double Excitation Contribution : 99.4648 %
|
||
|
||
||T1||/||T2|| : 0.0734
|
||
|
||
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 | | 0.034039 |
|
||
| 7 2 | 1 1 | 4 | | 0.034038 |
|
||
| 8 1 | 1 3 | 3 | | 0.053874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.687678 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.687684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.014631
|
||
|
||
Printed all double excitations greater than 0.199464
|
||
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= 0.113749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146432 3.984619
|
||
2 0.167270 4.551649
|
||
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= 0.167270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143756 3.911798
|
||
2 0.164723 4.482331
|
||
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= 0.164723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143886 3.915344
|
||
2 0.164847 4.485701
|
||
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= 0.164847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143880 3.915175
|
||
2 0.164841 4.485541
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.905417172226777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0471 %
|
||
|
||
Double Excitation Contribution : 1.9529 %
|
||
|
||
||T1||/||T2|| : 7.0856
|
||
|
||
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 | | 0.698516 |
|
||
| 7 2 | 1 1 | 4 | | -0.698516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005875 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005875 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.008948 |
|
||
| 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006939 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.008948 |
|
||
| 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006939 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.013267 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.006485 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.013267 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.006485 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013588 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013588 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012151 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.026542 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.006471 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.024802 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.008857 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014325 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016766 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016020 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012151 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.024802 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.008857 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.026542 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.006471 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014325 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016020 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016766 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010014 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010014 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022635 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022635 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006246 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006748 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.007721 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013656 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.007721 |
|
||
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006196 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006199 |
|
||
| 6 1 1 3 | 1 2 3 1 | 7 9 | 473 | -0.006085 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.009232 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006464 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.008085 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009232 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024742 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009520 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.008085 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024742 |
|
||
| 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005710 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006464 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008427 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022635 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022635 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006246 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006748 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013656 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.007721 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.007721 |
|
||
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006196 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006464 |
|
||
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006199 |
|
||
| 7 1 1 2 | 2 4 2 1 | 5 10 | 851 | 0.006085 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009232 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.008085 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.009232 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009520 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024742 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006464 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.008085 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024742 |
|
||
| 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005710 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008427 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012151 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.012789 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014325 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007506 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011759 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013942 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008746 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019377 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007812 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007082 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006687 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.011050 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.007618 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020123 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009507 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006747 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007010 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.012789 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.011050 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012151 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.007618 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013942 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008746 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020123 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007812 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007082 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006687 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007010 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006747 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014325 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019377 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007506 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011759 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.198037
|
||
|
||
Printed all double excitations greater than 0.005590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5289 %
|
||
|
||
Double Excitation Contribution : 3.4711 %
|
||
|
||
||T1||/||T2|| : 5.2734
|
||
|
||
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 | | 0.693376 |
|
||
| 7 2 | 1 1 | 4 | | 0.693376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.074469 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.040736 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.074469 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.040736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.196498
|
||
|
||
Printed all double excitations greater than 0.037262
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144951 3.944331
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144900 3.942919
|
||
|
||
Converged root to diff. 0.000052 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.925358181163773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0385 %
|
||
|
||
Double Excitation Contribution : 1.9615 %
|
||
|
||
||T1||/||T2|| : 7.0697
|
||
|
||
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 | | 0.698472 |
|
||
| 7 2 | 1 1 | 4 | | -0.698472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005873 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005873 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.008963 |
|
||
| 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006939 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.008963 |
|
||
| 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006939 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.013338 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.006506 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.013338 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.006506 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013593 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013593 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012152 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.026799 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.006538 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.025022 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.008919 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014326 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016771 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016019 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012152 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.025022 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.008919 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.026799 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.006538 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014326 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016019 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016771 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010018 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010018 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022639 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022639 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006247 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006748 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.007727 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013659 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.007727 |
|
||
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006197 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006198 |
|
||
| 6 1 1 3 | 1 2 3 1 | 7 9 | 473 | -0.006107 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.009243 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006464 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.008081 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009243 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024745 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009521 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.008081 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024745 |
|
||
| 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005717 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006464 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008430 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022639 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022639 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006247 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006748 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013659 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.007727 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.007727 |
|
||
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006197 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006464 |
|
||
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006198 |
|
||
| 7 1 1 2 | 2 4 2 1 | 5 10 | 851 | 0.006107 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009243 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.008081 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.009243 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009521 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024745 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006464 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.008081 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024745 |
|
||
| 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005717 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008430 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012152 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013066 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014326 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007506 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011758 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013823 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008748 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019376 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007812 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007086 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006686 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.011289 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.007683 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020127 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009510 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006744 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007007 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013066 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.011289 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012152 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.007683 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013823 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008748 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020127 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007812 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007086 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006686 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007007 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006744 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014326 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019376 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007506 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011758 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.198029
|
||
|
||
Printed all double excitations greater than 0.005602
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.717550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0684887652 1.8636741031
|
||
2 0.0993926855 2.7046125533
|
||
3 0.6127331499 16.6733171600
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.001769025690223
|
||
@@ 8 2 -108.970865105341630
|
||
@@ 8 3 -108.457524640962717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0851 % / 0.4011 %
|
||
|
||
||T1||/||T2|| : 14.3066
|
||
|
||
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 | | 0.703118 |
|
||
| 7 2 | 1 1 | 4 | | 0.703118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014457 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199513
|
||
|
||
|
||
Printed all double excitations greater than 0.013945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1003 % / 0.8602 %
|
||
|
||
||T1||/||T2|| : 10.1546
|
||
|
||
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 | | 0.702190 |
|
||
| 7 2 | 1 1 | 4 | | -0.702190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.038914 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.022422 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.038914 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.022422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4662 % / 98.4801 %
|
||
|
||
||T1||/||T2|| : 0.1032
|
||
|
||
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 | | 0.028705 |
|
||
| 8 1 | 1 3 | 3 | | -0.096617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.691570 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.691570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.020529
|
||
|
||
|
||
Printed all double excitations greater than 0.198944
|
||
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= 0.612733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077315 2.103854
|
||
2 0.108302 2.947045
|
||
3 0.618650 16.834318
|
||
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= 0.618650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.076884 2.092120
|
||
2 0.107863 2.935094
|
||
3 0.618332 16.825661
|
||
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= 0.618332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.076907 2.092742
|
||
2 0.107886 2.935724
|
||
3 0.618349 16.826121
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.451909214547015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0826 % / 0.4076 %
|
||
|
||
||T1||/||T2|| : 14.2479
|
||
|
||
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 | | 0.703005 |
|
||
| 7 2 | 1 1 | 4 | | 0.703005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014516 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199509
|
||
|
||
|
||
Printed all double excitations greater than 0.014003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0977 % / 0.8631 %
|
||
|
||
||T1||/||T2|| : 10.1527
|
||
|
||
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 | | 0.702096 |
|
||
| 7 2 | 1 1 | 4 | | -0.702096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.038638 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.022201 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.038638 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.022201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4689 % / 98.4609 %
|
||
|
||
||T1||/||T2|| : 0.1040
|
||
|
||
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 | | 0.029103 |
|
||
| 8 1 | 1 3 | 3 | | -0.097332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.691311 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.691311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.020689
|
||
|
||
|
||
Printed all double excitations greater than 0.198927
|
||
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= 0.107886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100541 2.735855
|
||
2 0.132611 3.608517
|
||
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= 0.132611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099805 2.715821
|
||
2 0.131819 3.586964
|
||
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= 0.131819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099828 2.716461
|
||
2 0.131843 3.587640
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.938414451668223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0766 % / 0.4288 %
|
||
|
||
||T1||/||T2|| : 14.0312
|
||
|
||
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 | | 0.702631 |
|
||
| 7 2 | 1 1 | 4 | | 0.702631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014561 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199494
|
||
|
||
|
||
Printed all double excitations greater than 0.014218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0913 % / 0.8661 %
|
||
|
||
||T1||/||T2|| : 10.1709
|
||
|
||
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 | | 0.701806 |
|
||
| 7 2 | 1 1 | 4 | | -0.701806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.037434 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.021259 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.037434 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.021259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199040
|
||
|
||
|
||
Printed all double excitations greater than 0.019570
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.099828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100776 2.742260
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.100776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100749 2.741527
|
||
|
||
Converged root to diff. 0.000027 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.969508539254306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4939 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0763 % / 0.4297 %
|
||
|
||
||T1||/||T2|| : 14.0216
|
||
|
||
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 | | 0.702613 |
|
||
| 7 2 | 1 1 | 4 | | 0.702613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014553 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199493
|
||
|
||
|
||
Printed all double excitations greater than 0.014228
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.5658815021
|
||
Total MP2 energy: -109.1378231105
|
||
Total CC2 energy: -109.1828566776
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6220944 | 16.92805 | 136533.930 | 82.88 |
|
||
| ^1Ag | 2 | 0.7598343 | 20.67614 | 166764.351 | 29.33 |
|
||
| ^1Ag | 3 | 0.7958015 | 21.65486 | 174658.245 | 29.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5653482 | 15.38391 | 124079.578 | 95.06 |
|
||
| ^3Ag | 2 | 0.8031580 | 21.85504 | 176272.796 | 52.44 |
|
||
| ^3Ag | 3 | 0.8043694 | 21.88800 | 176538.675 | 46.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4685359 | 12.74951 | 102831.752 | 77.42 |
|
||
| ^1B3u | 2 | 0.9011024 | 24.52024 | 197769.116 | 60.01 |
|
||
| ^1B3u | 3 | 0.9541262 | 25.96309 | 209406.494 | 0.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4022567 | 10.94596 | 88285.150 | 95.03 |
|
||
| ^3B3u | 2 | 0.8678148 | 23.61444 | 190463.336 | 75.42 |
|
||
| ^3B3u | 3 | 0.9540004 | 25.95967 | 209378.882 | 3.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4685361 | 12.74952 | 102831.798 | 77.42 |
|
||
| ^1B2u | 2 | 0.9011024 | 24.52024 | 197769.120 | 60.01 |
|
||
| ^1B2u | 3 | 0.9541263 | 25.96310 | 209406.509 | 0.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4022566 | 10.94596 | 88285.115 | 95.03 |
|
||
| ^3B2u | 2 | 0.8678148 | 23.61444 | 190463.337 | 75.42 |
|
||
| ^3B2u | 3 | 0.9540003 | 25.95967 | 209378.859 | 3.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7958018 | 21.65487 | 174658.301 | 17.48 |
|
||
| ^1B1g | 2 | 0.8024946 | 21.83699 | 176127.196 | 16.60 |
|
||
| ^1B1g | 3 | 0.8629892 | 23.48313 | 189404.232 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8015833 | 21.81219 | 175927.208 | 44.26 |
|
||
| ^3B1g | 2 | 0.8043695 | 21.88801 | 176538.693 | 46.17 |
|
||
| ^3B1g | 3 | 0.8629881 | 23.48310 | 189403.995 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2876935 | 7.82854 | 63141.424 | 97.27 |
|
||
| ^1B1u | 2 | 0.3577236 | 9.73416 | 78511.263 | 96.10 |
|
||
| ^1B1u | 3 | 0.5271088 | 14.34336 | 115687.000 | 93.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1566838 | 4.26358 | 34388.122 | 99.40 |
|
||
| ^3B1u | 2 | 0.2092612 | 5.69429 | 45927.531 | 99.37 |
|
||
| ^3B1u | 3 | 0.3532480 | 9.61237 | 77528.969 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2484322 | 6.76018 | 54524.556 | 94.04 |
|
||
| ^1B2g | 2 | 0.4388378 | 11.94138 | 96313.769 | 97.44 |
|
||
| ^1B2g | 3 | 0.6897357 | 18.76866 | 151379.478 | 80.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2103477 | 5.72385 | 46165.985 | 98.38 |
|
||
| ^3B2g | 2 | 0.3905120 | 10.62637 | 85707.482 | 99.27 |
|
||
| ^3B2g | 3 | 0.6699232 | 18.22954 | 147031.148 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2484322 | 6.76018 | 54524.556 | 94.04 |
|
||
| ^1B3g | 2 | 0.4388378 | 11.94138 | 96313.769 | 97.44 |
|
||
| ^1B3g | 3 | 0.6897357 | 18.76866 | 151379.478 | 80.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2103477 | 5.72385 | 46165.985 | 98.38 |
|
||
| ^3B3g | 2 | 0.3905120 | 10.62637 | 85707.482 | 99.27 |
|
||
| ^3B3g | 3 | 0.6699232 | 18.22954 | 147031.148 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2559342 | 6.96432 | 56171.056 | 97.88 |
|
||
| ^1Au | 2 | 0.2876935 | 7.82854 | 63141.422 | 97.27 |
|
||
| ^1Au | 3 | 1.1143285 | 30.32242 | 244566.837 | 86.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2092601 | 5.69426 | 45927.291 | 99.37 |
|
||
| ^3Au | 2 | 0.2499799 | 6.80230 | 54864.255 | 99.16 |
|
||
| ^3Au | 3 | 1.1096059 | 30.19391 | 243530.341 | 96.41 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5607623153
|
||
2 ^1Ag -108.4230223792
|
||
3 ^1Ag -108.3870551527
|
||
1 ^3Ag -108.6175085191
|
||
2 ^3Ag -108.3796987176
|
||
3 ^3Ag -108.3784872835
|
||
1 ^1B3u -108.7143207387
|
||
2 ^1B3u -108.2817542739
|
||
3 ^1B3u -108.2287304799
|
||
1 ^3B3u -108.7805999333
|
||
2 ^3B3u -108.3150418582
|
||
3 ^3B3u -108.2288562883
|
||
1 ^1B2u -108.7143205290
|
||
2 ^1B2u -108.2817542580
|
||
3 ^1B2u -108.2287304112
|
||
1 ^3B2u -108.7806000934
|
||
2 ^3B2u -108.3150418540
|
||
3 ^3B2u -108.2288563929
|
||
1 ^1B1g -108.3870548971
|
||
2 ^1B1g -108.3803621197
|
||
3 ^1B1g -108.3198674881
|
||
1 ^3B1g -108.3812733312
|
||
2 ^3B1g -108.3784871999
|
||
3 ^3B1g -108.3198685724
|
||
1 ^1B1u -108.8951631773
|
||
2 ^1B1u -108.8251330378
|
||
3 ^1B1u -108.6557479182
|
||
1 ^3B1u -109.0261728646
|
||
2 ^3B1u -108.9735954483
|
||
3 ^3B1u -108.8296086984
|
||
1 ^1B2g -108.9344245198
|
||
2 ^1B2g -108.7440188537
|
||
3 ^1B2g -108.4931210203
|
||
1 ^3B2g -108.9725089694
|
||
2 ^3B2g -108.7923446545
|
||
3 ^3B2g -108.5129334681
|
||
1 ^1B3g -108.9344245198
|
||
2 ^1B3g -108.7440188537
|
||
3 ^1B3g -108.4931210203
|
||
1 ^3B3g -108.9725089694
|
||
2 ^3B3g -108.7923446545
|
||
3 ^3B3g -108.5129334681
|
||
1 ^1Au -108.9269225106
|
||
2 ^1Au -108.8951631894
|
||
3 ^1Au -108.0685281682
|
||
1 ^3Au -108.9735965386
|
||
2 ^3Au -108.9328767380
|
||
3 ^3Au -108.0732507887
|
||
|
||
|
||
Total SCF energy: -108.5658815021
|
||
Total RSTAR energy: -109.1828566776
|
||
Total CCSD energy: -109.0237306846
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2409436 | 6.55641 | 52881.011 | 0.55 |
|
||
| ^1Ag | 2 | 0.3094310 | 8.42004 | 67912.247 | 0.00 |
|
||
| ^1Ag | 3 | 0.3823899 | 10.40536 | 83924.875 | 2.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.2402232 | 6.53681 | 52722.892 | 0.08 |
|
||
| ^3Ag | 2 | 0.4281193 | 11.64972 | 93961.317 | 2.30 |
|
||
| ^3Ag | 3 | 0.4367785 | 11.88535 | 95861.798 | 10.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3435438 | 9.34830 | 75399.147 | 16.32 |
|
||
| ^1B3u | 2 | 0.3940502 | 10.72265 | 86484.030 | 0.01 |
|
||
| ^1B3u | 3 | 0.4430003 | 12.05465 | 97227.319 | 6.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3090528 | 8.40975 | 67829.244 | 1.05 |
|
||
| ^3B3u | 2 | 0.3543687 | 9.64286 | 77774.935 | 60.60 |
|
||
| ^3B3u | 3 | 0.3718232 | 10.11782 | 81605.762 | 0.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3435436 | 9.34830 | 75399.113 | 16.32 |
|
||
| ^1B2u | 2 | 0.3940502 | 10.72265 | 86484.028 | 0.01 |
|
||
| ^1B2u | 3 | 0.4430003 | 12.05465 | 97227.320 | 6.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3090528 | 8.40976 | 67829.254 | 1.05 |
|
||
| ^3B2u | 2 | 0.3543687 | 9.64286 | 77774.947 | 60.60 |
|
||
| ^3B2u | 3 | 0.4034958 | 10.97968 | 88557.085 | 76.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3094311 | 8.42005 | 67912.267 | 0.00 |
|
||
| ^1B1g | 2 | 0.3823903 | 10.40537 | 83924.973 | 1.36 |
|
||
| ^1B1g | 3 | 0.3855592 | 10.49160 | 84620.461 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2402232 | 6.53681 | 52722.901 | 0.08 |
|
||
| ^3B1g | 2 | 0.3010237 | 8.19127 | 66067.073 | 0.27 |
|
||
| ^3B1g | 3 | 0.4064280 | 11.05947 | 89200.643 | 2.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2025960 | 5.51292 | 44464.680 | 95.49 |
|
||
| ^1B1u | 2 | 0.3006991 | 8.18244 | 65995.813 | 95.51 |
|
||
| ^1B1u | 3 | 0.6206655 | 16.88917 | 136220.338 | 88.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0273737 | 0.74488 | 6007.843 | 99.52 |
|
||
| ^3B1u | 2 | 0.1140836 | 3.10437 | 25038.456 | 99.42 |
|
||
| ^3B1u | 3 | 0.2901176 | 7.89450 | 63673.446 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1943951 | 5.28976 | 42664.796 | 94.54 |
|
||
| ^1B2g | 2 | 0.3514976 | 9.56474 | 77144.805 | 96.17 |
|
||
| ^1B2g | 3 | 0.5789840 | 15.75496 | 127072.307 | 51.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1465741 | 3.98848 | 32169.300 | 98.93 |
|
||
| ^3B2g | 2 | 0.2988315 | 8.13162 | 65585.937 | 99.15 |
|
||
| ^3B2g | 3 | 0.5958271 | 16.21328 | 130768.924 | 81.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1943951 | 5.28976 | 42664.796 | 94.54 |
|
||
| ^1B3g | 2 | 0.3514976 | 9.56474 | 77144.805 | 96.17 |
|
||
| ^1B3g | 3 | 0.5789840 | 15.75496 | 127072.307 | 51.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1465741 | 3.98848 | 32169.300 | 98.93 |
|
||
| ^3B3g | 2 | 0.2988315 | 8.13162 | 65585.937 | 99.15 |
|
||
| ^3B3g | 3 | 0.5958271 | 16.21328 | 130768.924 | 81.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1796722 | 4.88913 | 39433.483 | 97.09 |
|
||
| ^1Au | 2 | 0.2025964 | 5.51293 | 44464.772 | 95.49 |
|
||
| ^1Au | 3 | 0.9010064 | 24.51763 | 197748.043 | 0.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1140828 | 3.10435 | 25038.271 | 99.42 |
|
||
| ^3Au | 2 | 0.1546616 | 4.20856 | 33944.297 | 99.02 |
|
||
| ^3Au | 3 | 0.7175497 | 19.52552 | 157483.947 | 1.51 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7827870673
|
||
2 ^1Ag -108.7142997155
|
||
3 ^1Ag -108.6413408161
|
||
1 ^3Ag -108.7835075087
|
||
2 ^3Ag -108.5956114204
|
||
3 ^3Ag -108.5869521901
|
||
1 ^1B3u -108.6801868891
|
||
2 ^1B3u -108.6296804463
|
||
3 ^1B3u -108.5807304209
|
||
1 ^3B3u -108.7146779062
|
||
2 ^3B3u -108.6693620015
|
||
3 ^3B3u -108.6519074724
|
||
1 ^1B2u -108.6801870461
|
||
2 ^1B2u -108.6296804572
|
||
3 ^1B2u -108.5807304156
|
||
1 ^3B2u -108.7146778626
|
||
2 ^3B2u -108.6693619475
|
||
3 ^3B2u -108.6202349106
|
||
1 ^1B1g -108.7142996275
|
||
2 ^1B1g -108.6413403690
|
||
3 ^1B1g -108.6381714897
|
||
1 ^3B1g -108.7835074698
|
||
2 ^3B1g -108.7227069489
|
||
3 ^3B1g -108.6173026482
|
||
1 ^1B1u -108.8211346960
|
||
2 ^1B1u -108.7230316327
|
||
3 ^1B1u -108.4030651512
|
||
1 ^3B1u -108.9963569392
|
||
2 ^3B1u -108.9096470829
|
||
3 ^3B1u -108.7336131144
|
||
1 ^1B2g -108.8293355689
|
||
2 ^1B2g -108.6722330863
|
||
3 ^1B2g -108.4447466491
|
||
1 ^3B2g -108.8771565668
|
||
2 ^3B2g -108.7248991661
|
||
3 ^3B2g -108.4279036217
|
||
1 ^1B3g -108.8293355689
|
||
2 ^1B3g -108.6722330863
|
||
3 ^1B3g -108.4447466491
|
||
1 ^3B3g -108.8771565668
|
||
2 ^3B3g -108.7248991661
|
||
3 ^3B3g -108.4279036217
|
||
1 ^1Au -108.8440585154
|
||
2 ^1Au -108.8211342742
|
||
3 ^1Au -108.1227242952
|
||
1 ^3Au -108.9096479285
|
||
2 ^3Au -108.8690690849
|
||
3 ^3Au -108.3061810177
|
||
|
||
|
||
Total SCF energy: -108.5658815021
|
||
Total RSTAR energy: -109.0237306846
|
||
Total CC3 energy: -109.0702577909
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1954353 | 5.31806 | 42893.088 | 0.43 |
|
||
| ^1Ag | 2 | 0.2724843 | 7.41467 | 59803.385 | 0.00 |
|
||
| ^1Ag | 3 | 0.3272144 | 8.90396 | 71815.260 | 0.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.1982031 | 5.39338 | 43500.558 | 0.09 |
|
||
| ^3Ag | 2 | 0.3676717 | 10.00485 | 80694.602 | 1.01 |
|
||
| ^3Ag | 3 | 0.3685744 | 10.02942 | 80892.738 | 8.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2802964 | 7.62725 | 61517.957 | 8.36 |
|
||
| ^1B3u | 2 | 0.3334643 | 9.07402 | 73186.943 | 0.01 |
|
||
| ^1B3u | 3 | 0.3785975 | 10.30216 | 83092.538 | 1.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2424562 | 6.59757 | 53212.979 | 1.31 |
|
||
| ^3B3u | 2 | 0.2899584 | 7.89017 | 63638.522 | 20.04 |
|
||
| ^3B3u | 3 | 0.3115932 | 8.47888 | 68386.794 | 0.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2802964 | 7.62725 | 61517.957 | 8.36 |
|
||
| ^1B2u | 2 | 0.3334643 | 9.07402 | 73186.943 | 0.01 |
|
||
| ^1B2u | 3 | 0.3785975 | 10.30216 | 83092.538 | 1.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2424556 | 6.59755 | 53212.862 | 1.31 |
|
||
| ^3B2u | 2 | 0.2899584 | 7.89017 | 63638.523 | 20.04 |
|
||
| ^3B2u | 3 | 0.3115974 | 8.47900 | 68387.725 | 0.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2724829 | 7.41464 | 59803.074 | 0.00 |
|
||
| ^1B1g | 2 | 0.3272150 | 8.90397 | 71815.390 | 0.29 |
|
||
| ^1B1g | 3 | 0.3390009 | 9.22468 | 74402.104 | 0.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1982031 | 5.39338 | 43500.558 | 0.09 |
|
||
| ^3B1g | 2 | 0.2498073 | 6.79760 | 54826.368 | 0.24 |
|
||
| ^3B1g | 3 | 0.3564228 | 9.69876 | 78225.752 | 1.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1648440 | 4.48563 | 36179.074 | 96.53 |
|
||
| ^1B1u | 2 | 0.2124082 | 5.77992 | 46618.210 | 96.77 |
|
||
| ^1B1u | 3 | 0.4656528 | 12.67106 | 102198.973 | 91.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0365287 | 0.99400 | 8017.126 | 99.49 |
|
||
| ^3B1u | 2 | 0.1007521 | 2.74160 | 22112.532 | 99.49 |
|
||
| ^3B1u | 3 | 0.2792281 | 7.59818 | 61283.483 | 99.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1756083 | 4.77855 | 38541.571 | 94.99 |
|
||
| ^1B2g | 2 | 0.3225731 | 8.77766 | 70796.619 | 96.29 |
|
||
| ^1B2g | 3 | 0.5147081 | 14.00592 | 112965.379 | 35.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1340409 | 3.64744 | 29418.586 | 98.98 |
|
||
| ^3B2g | 2 | 0.2795547 | 7.60707 | 61355.172 | 99.16 |
|
||
| ^3B2g | 3 | 0.5204366 | 14.16180 | 114222.628 | 17.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1756083 | 4.77855 | 38541.571 | 94.99 |
|
||
| ^1B3g | 2 | 0.3225731 | 8.77766 | 70796.619 | 96.29 |
|
||
| ^1B3g | 3 | 0.5147081 | 14.00592 | 112965.379 | 35.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1340409 | 3.64744 | 29418.586 | 98.98 |
|
||
| ^3B3g | 2 | 0.2795547 | 7.60707 | 61355.172 | 99.16 |
|
||
| ^3B3g | 3 | 0.5204366 | 14.16180 | 114222.628 | 17.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1448996 | 3.94292 | 31801.788 | 98.04 |
|
||
| ^1Au | 2 | 0.1648406 | 4.48554 | 36178.334 | 96.53 |
|
||
| ^1Au | 3 | 0.7498985 | 20.40578 | 164583.697 | 0.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1007493 | 2.74153 | 22111.905 | 99.49 |
|
||
| ^3Au | 2 | 0.1318433 | 3.58764 | 28936.268 | 99.04 |
|
||
| ^3Au | 3 | 0.6183486 | 16.82612 | 135711.825 | 1.07 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8748225016
|
||
2 ^1Ag -108.7977735184
|
||
3 ^1Ag -108.7430433853
|
||
1 ^3Ag -108.8720546635
|
||
2 ^3Ag -108.7025861262
|
||
3 ^3Ag -108.7016833552
|
||
1 ^1B3u -108.7899613531
|
||
2 ^1B3u -108.7367935383
|
||
3 ^1B3u -108.6916603264
|
||
1 ^3B3u -108.8278016143
|
||
2 ^3B3u -108.7802993481
|
||
3 ^3B3u -108.7586646293
|
||
1 ^1B2u -108.7899613531
|
||
2 ^1B2u -108.7367935383
|
||
3 ^1B2u -108.6916603265
|
||
1 ^3B2u -108.8278021490
|
||
2 ^3B2u -108.7802993429
|
||
3 ^3B2u -108.7586603839
|
||
1 ^1B1g -108.7977749320
|
||
2 ^1B1g -108.7430427949
|
||
3 ^1B1g -108.7312568563
|
||
1 ^3B1g -108.8720546629
|
||
2 ^3B1g -108.8204504765
|
||
3 ^3B1g -108.7138350347
|
||
1 ^1B1u -108.9054137975
|
||
2 ^1B1u -108.8578495956
|
||
3 ^1B1u -108.6046050044
|
||
1 ^3B1u -109.0337290752
|
||
2 ^3B1u -108.9695056790
|
||
3 ^3B1u -108.7910296957
|
||
1 ^1B2g -108.8946494716
|
||
2 ^1B2g -108.7476846591
|
||
3 ^1B2g -108.5555496461
|
||
1 ^3B2g -108.9362168501
|
||
2 ^3B2g -108.7907030530
|
||
3 ^3B2g -108.5498211984
|
||
1 ^1B3g -108.8946494716
|
||
2 ^1B3g -108.7476846591
|
||
3 ^1B3g -108.5555496461
|
||
1 ^3B3g -108.9362168501
|
||
2 ^3B3g -108.7907030530
|
||
3 ^3B3g -108.5498211984
|
||
1 ^1Au -108.9253581812
|
||
2 ^1Au -108.9054171722
|
||
3 ^1Au -108.3203592841
|
||
1 ^3Au -108.9695085393
|
||
2 ^3Au -108.9384144517
|
||
3 ^3Au -108.4519092145
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1963.571 404.597
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:36:22 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 32 minutes 44 seconds
|
||
Total wall time used in DALTON: 6 minutes 45 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:36:22 2019
|
||
Host name : nazare078.cluster
|