15138 lines
611 KiB
Plaintext
15138 lines
611 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 08:59:21 2019
|
||
Host name : nazare024.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
2 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3 3 3 3 3
|
||
3 3 3 3 3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=1 Charge=0 Cartesian
|
||
Charge=7.0 Atoms=2
|
||
N 0.0000000 0.0000000000 0.000
|
||
N 0.00000000 0.0000000000 1.000
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: N2/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 7.00000
|
||
Number of symmetry independent centers: 2
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 7 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: D(oo,h)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
7 : 0.00000000 0.00000000 0.50000000 Isotope 1
|
||
|
||
The following elements were found: X Y Z
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: D(oo,h)
|
||
@ Represented as: D2h
|
||
|
||
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
|
||
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
Reflection in the xy-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
E | E C2z C2y C2x i Oxy Oxz Oyz
|
||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
|
||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
|
||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
|
||
i | i Oxy Oxz Oyz E C2z C2y C2x
|
||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
|
||
B3u | 1 -1 -1 1 -1 1 1 -1
|
||
B2u | 1 -1 1 -1 -1 1 -1 1
|
||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
|
||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.529177 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.529177
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.960630 0.000000 1.000000 0.000000
|
||
IC 1.960630 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 257763.57 MHz ( 8.598067 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 49.000000000000 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: 0.06 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
|
||
-16.348879 -1.433010 -0.191877
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.789252
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.789252
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.543917 -0.747379 -0.012537
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.228148
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.228148
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:59:21 2019
|
||
Host name : nazare024.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 | 2 1 1 0 2 0 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -100.742862489 6.20D+00 -1.01D+02 2 1 1 0 2 0 1 0
|
||
Virial theorem: -V/T = 1.898018
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -104.039518966 1.94D+00 -3.30D+00 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.835532
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -104.156689366 3.08D-01 -1.17D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.859828
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -104.162969585 5.23D-02 -6.28D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.862098
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -104.163264920 9.41D-03 -2.95D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.862361
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -104.163271600 7.68D-04 -6.68D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.862315
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -104.163271650 1.11D-04 -5.00D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.862316
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -104.163271651 6.34D-06 -8.55D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.862315
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -104.163271651 5.13D-07 -3.58D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -104.163271650743 5.13D-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 -16.24011788 -1.48997563 -0.59125709 0.71250652 0.87190119
|
||
1.68314654 3.08204447 3.83768232
|
||
|
||
2 B3u -1.11332201 0.61127724 2.74855065
|
||
|
||
3 B2u -1.11332201 0.61127724 2.74855065
|
||
|
||
4 B1g 1.68314654
|
||
|
||
5 B1u -15.71614131 -0.55448946 0.60792147 1.66551651 2.71175329
|
||
2.81093227 4.73549077 14.12134132
|
||
|
||
6 B2g 0.52090085 1.41228839 4.55009393
|
||
|
||
7 B3g 0.52090085 1.41228839 4.55009393
|
||
|
||
8 Au 2.81093227
|
||
|
||
E(LUMO) : 0.52090085 au (symmetry 6)
|
||
- E(HOMO) : -0.55448946 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 1.07539030 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.027 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -104.163271650743
|
||
@ Nuclear repulsion: 49.000000000000
|
||
@ Electronic energy: -153.163271650743
|
||
|
||
@ Final gradient norm: 0.000000512555
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:59:21 2019
|
||
Host name : nazare024.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 0.6706 -0.1896 0.2185 -0.0039 -0.2300 0.0000 0.8770
|
||
2 N :s -0.0521 0.5071 0.4517 0.0367 -1.1049 0.0000 1.9978
|
||
3 N :s 0.0325 -0.1616 0.0846 0.4173 1.6344 -0.0000 -1.5530
|
||
4 N :pz -0.0538 -0.4727 1.0111 -0.5699 -0.0947 0.0000 0.9247
|
||
5 N :pz 0.0182 0.2120 -0.2163 1.9753 -0.6464 -0.0000 0.8147
|
||
6 N :dxx -0.0018 0.0105 -0.0119 -0.0034 -0.1194 -0.2740 0.3140
|
||
7 N :dyy -0.0018 0.0105 -0.0119 -0.0034 -0.1194 0.2740 0.3140
|
||
8 N :dzz 0.0173 0.0503 -0.0987 -0.0660 -0.2712 -0.0000 -0.6964
|
||
|
||
Orbital 8
|
||
1 N :s 0.9130
|
||
2 N :s 4.1640
|
||
3 N :s -1.6589
|
||
4 N :pz 1.2138
|
||
5 N :pz -0.3823
|
||
6 N :dxx -0.4374
|
||
7 N :dyy -0.4374
|
||
8 N :dzz -1.0783
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.7470 0.6009 0.6845
|
||
2 N :px -0.2854 -0.8882 -0.4590
|
||
3 N :dxz -0.0483 -0.0359 0.8947
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.7470 0.6009 0.6845
|
||
2 N :py -0.2854 -0.8882 -0.4590
|
||
3 N :dyz -0.0483 -0.0359 0.8947
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.5481
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7334 -0.0121 -0.0338 0.3601 0.0880 0.0000 0.0183
|
||
2 N :s 0.0449 0.5275 0.2434 1.4969 -0.0125 -0.0000 1.5818
|
||
3 N :s 0.0414 -0.6433 30.3592 -42.1389 14.9558 0.0000 29.2105
|
||
4 N :pz -0.0196 0.4014 0.1172 1.2232 0.3069 0.0000 -0.6809
|
||
5 N :pz -0.0054 0.1881 -7.8531 8.7684 -3.6969 -0.0000 -6.1616
|
||
6 N :dxx -0.0030 0.0067 -0.0587 0.2134 -0.4268 -0.6105 -1.0211
|
||
7 N :dyy -0.0030 0.0067 -0.0587 0.2134 -0.4268 0.6105 -1.0211
|
||
8 N :dzz -0.0005 0.0041 0.0016 0.1319 0.3763 0.0000 -0.7187
|
||
|
||
Orbital 8
|
||
1 N :s 4.4182
|
||
2 N :s 14.3119
|
||
3 N :s -4.7825
|
||
4 N :pz -5.0998
|
||
5 N :pz 1.5930
|
||
6 N :dxx -0.7022
|
||
7 N :dyy -0.7022
|
||
8 N :dzz 0.1151
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.3864 -0.8809 -3.1805
|
||
2 N :px 1.8020 2.0824 0.5715
|
||
3 N :dxz -0.0213 -0.4150 1.4964
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.3864 -0.8809 -3.1805
|
||
2 N :py 1.8020 2.0824 0.5715
|
||
3 N :dyz -0.0213 -0.4150 1.4964
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 1.2211
|
||
|
||
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 08:59:21 2019
|
||
Host name : nazare024.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -16.2401
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7161
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -104.3519770288926907
|
||
Iter. 1: Coupled cluster CC2 energy : -104.3519465354659985
|
||
Iter. 2: Coupled cluster CC2 energy : -104.3526228749260696
|
||
Iter. 3: Coupled cluster CC2 energy : -104.3526710254261189
|
||
Iter. 4: Coupled cluster CC2 energy : -104.3526665079408957
|
||
Iter. 5: Coupled cluster CC2 energy : -104.3526666761758719
|
||
Iter. 6: Coupled cluster CC2 energy : -104.3526667587764791
|
||
Iter. 7: Coupled cluster CC2 energy : -104.3526667583563068
|
||
|
||
CC2 energy converged to within 0.10D-07 is -104.352666758356
|
||
Final 2-norm of the CC vector function: 7.76807289D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -104.1632716507
|
||
|
||
Total MP2 energy: -104.3519770289
|
||
|
||
Total CC2 energy: -104.3526667584
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8371278454 22.7794074347
|
||
2 0.9252867967 25.1783345288
|
||
3 1.0208062465 27.7775509776
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -103.515538912930850
|
||
@@ 1 2 -103.427379961678909
|
||
@@ 1 3 -103.331860511848973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6836 %
|
||
|
||
Double Excitation Contribution : 2.3164 %
|
||
|
||
||T1||/||T2|| : 6.4939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.977340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.051385 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.056166 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.034272 |
|
||
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.035536 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.034272 |
|
||
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.035536 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.033805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.197670
|
||
|
||
Printed all double excitations greater than 0.030440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1750 %
|
||
|
||
Double Excitation Contribution : 2.8250 %
|
||
|
||
||T1||/||T2|| : 5.8650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.965671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.066547 |
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.057357 |
|
||
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.044980 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.035820 |
|
||
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.035409 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.035820 |
|
||
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.035409 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.041656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.197155
|
||
|
||
Printed all double excitations greater than 0.033616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4026 %
|
||
|
||
Double Excitation Contribution : 2.5974 %
|
||
|
||
||T1||/||T2|| : 6.1237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.977003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.038992 |
|
||
| 2 1 2 1 | 1 2 1 2 | 11 7 | 62 | 0.035363 |
|
||
| 3 1 3 1 | 1 2 1 2 | 13 7 | 85 | 0.035363 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.036196 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.037832 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.037832 |
|
||
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.032649 |
|
||
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.032649 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.037808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.197385
|
||
|
||
Printed all double excitations greater than 0.032233
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7130777271 19.4038320047
|
||
2 0.8837879834 24.0490943762
|
||
3 0.9648880852 26.2559404059
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -103.639589031217170
|
||
@@ 1 2 -103.468878774964637
|
||
@@ 1 3 -103.387778673160710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0990 % / 0.2171 %
|
||
|
||
||T1||/||T2|| : 17.7604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.535505 |
|
||
| 5 5 | 1 1 | 15 | | 0.821743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.016860 |
|
||
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.012333 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.012129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199684
|
||
|
||
|
||
Printed all double excitations greater than 0.011243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9028 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3253 % / 0.7719 %
|
||
|
||
||T1||/||T2|| : 9.4941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.813905 |
|
||
| 5 5 | 1 1 | 15 | | 0.549169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.037967 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.022460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2515 % / 0.5780 %
|
||
|
||
||T1||/||T2|| : 10.9341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.203688 |
|
||
| 1 1 | 2 2 | 7 | | 0.968288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.028231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7223142857 19.6551715493
|
||
2 0.7697168520 20.9450609921
|
||
3 1.3947803953 37.9539052250
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -103.630352472626214
|
||
@@ 2 2 -103.582949906376484
|
||
@@ 2 3 -102.957886363058833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8473 %
|
||
|
||
Double Excitation Contribution : 2.1527 %
|
||
|
||
||T1||/||T2|| : 6.7420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.979596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.032738 |
|
||
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.032823 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.045926 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.036279 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.034835 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.035551 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.043862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.197836
|
||
|
||
Printed all double excitations greater than 0.029344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4942 %
|
||
|
||
Double Excitation Contribution : 2.5058 %
|
||
|
||
||T1||/||T2|| : 6.2375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.979411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.032345 |
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.041487 |
|
||
| 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.033177 |
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.049910 |
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.055176 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.037022 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.032612 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.039307 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.032431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.197478
|
||
|
||
Printed all double excitations greater than 0.031660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1764 %
|
||
|
||
Double Excitation Contribution : 2.8236 %
|
||
|
||
||T1||/||T2|| : 5.8665
|
||
|
||
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 | 5 | | 0.960803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.038116 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.061615 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.073754 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.043926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.197156
|
||
|
||
Printed all double excitations greater than 0.033607
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6196358544 16.8611493056
|
||
2 0.7493197802 20.3900284364
|
||
3 1.3712550321 37.3137475296
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -103.733030903908656
|
||
@@ 2 2 -103.603346978111901
|
||
@@ 2 3 -102.981411726209359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1076 % / 0.3454 %
|
||
|
||
||T1||/||T2|| : 14.8242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.219884 |
|
||
| 6 5 | 1 1 | 11 | | 0.963137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.013956 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.015262 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.014555 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.015807 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.017073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199546
|
||
|
||
|
||
Printed all double excitations greater than 0.013461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2043 % / 0.5458 %
|
||
|
||
||T1||/||T2|| : 11.5025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.969230 |
|
||
| 6 5 | 1 1 | 11 | | 0.210498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.019914 |
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.024052 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.019467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199248
|
||
|
||
|
||
Printed all double excitations greater than 0.017322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2090 % / 0.5912 %
|
||
|
||
||T1||/||T2|| : 11.1341
|
||
|
||
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 | 5 | | 0.778549 |
|
||
| 1 2 | 2 1 | 6 | | 0.266246 |
|
||
| 6 5 | 2 1 | 12 | | 0.537425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.025159 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.024345 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.017974 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.023037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199198
|
||
|
||
|
||
Printed all double excitations greater than 0.017891
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7223142860 19.6551715559
|
||
2 0.7697168521 20.9450609954
|
||
3 1.3947803949 37.9539052135
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -103.630352472385880
|
||
@@ 3 2 -103.582949906254242
|
||
@@ 3 3 -102.957886363479517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8473 %
|
||
|
||
Double Excitation Contribution : 2.1527 %
|
||
|
||
||T1||/||T2|| : 6.7420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.979596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.032738 |
|
||
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.032823 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.034835 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.035551 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.045926 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.036279 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.043862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.197836
|
||
|
||
Printed all double excitations greater than 0.029344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4942 %
|
||
|
||
Double Excitation Contribution : 2.5058 %
|
||
|
||
||T1||/||T2|| : 6.2375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.979411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.037022 |
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.041487 |
|
||
| 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.033177 |
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.049910 |
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.055176 |
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.032345 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.032431 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.039307 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.032612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.197478
|
||
|
||
Printed all double excitations greater than 0.031660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1764 %
|
||
|
||
Double Excitation Contribution : 2.8236 %
|
||
|
||
||T1||/||T2|| : 5.8665
|
||
|
||
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 | 6 | | 0.960803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.073754 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.038116 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.043926 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.061615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.197156
|
||
|
||
Printed all double excitations greater than 0.033607
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6196358546 16.8611493107
|
||
2 0.7493197805 20.3900284430
|
||
3 1.3712550320 37.3137475260
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -103.733030903722238
|
||
@@ 3 2 -103.603346977867972
|
||
@@ 3 3 -102.981411726342657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1076 % / 0.3454 %
|
||
|
||
||T1||/||T2|| : 14.8242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.219884 |
|
||
| 7 5 | 1 1 | 11 | | 0.963137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.013956 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.014555 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.015807 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.015262 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.017073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199546
|
||
|
||
|
||
Printed all double excitations greater than 0.013461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2043 % / 0.5458 %
|
||
|
||
||T1||/||T2|| : 11.5025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.969230 |
|
||
| 7 5 | 1 1 | 11 | | 0.210498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.019914 |
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.024052 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.019467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199248
|
||
|
||
|
||
Printed all double excitations greater than 0.017322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2090 % / 0.5912 %
|
||
|
||
||T1||/||T2|| : 11.1341
|
||
|
||
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 | 6 | | 0.778549 |
|
||
| 1 3 | 2 1 | 7 | | 0.266246 |
|
||
| 7 5 | 2 1 | 12 | | 0.537425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.024345 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.017974 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.025159 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.023037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199198
|
||
|
||
|
||
Printed all double excitations greater than 0.017891
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.148
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2605654419 34.3017305600
|
||
2 1.2688973417 34.5284530882
|
||
3 1.6949829267 46.1228316488
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.092101316503886
|
||
@@ 4 2 -103.083769416649289
|
||
@@ 4 3 -102.657683831619238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7707 %
|
||
|
||
Double Excitation Contribution : 2.2293 %
|
||
|
||
||T1||/||T2|| : 6.6224
|
||
|
||
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 | 5 | | 0.699138 |
|
||
| 3 2 | 1 1 | 3 | | 0.699138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.035212 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.038073 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.032643 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.032359 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.038073 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.035212 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.032359 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.032643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.197758
|
||
|
||
Printed all double excitations greater than 0.029862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8448 %
|
||
|
||
Double Excitation Contribution : 2.1552 %
|
||
|
||
||T1||/||T2|| : 6.7380
|
||
|
||
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 | 5 | | -0.699441 |
|
||
| 3 2 | 1 1 | 3 | | 0.699441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.030645 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.038274 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.030645 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.032549 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.038274 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.030645 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.032549 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.030645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.197833
|
||
|
||
Printed all double excitations greater than 0.029361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0110 %
|
||
|
||
Double Excitation Contribution : 1.9890 %
|
||
|
||
||T1||/||T2|| : 7.0197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.985524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.051391 |
|
||
| 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.028864 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 23 | 735 | -0.030566 |
|
||
| 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.028864 |
|
||
| 6 1 3 5 | 1 5 1 1 | 6 23 | 738 | -0.035444 |
|
||
| 4 1 5 5 | 1 4 1 1 | 9 22 | 732 | -0.030566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
Printed all double excitations greater than 0.028206
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.889
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2446812079 33.8694985669
|
||
2 1.2709194712 34.5834780321
|
||
3 1.6842763199 45.8314900556
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.107985550462217
|
||
@@ 4 2 -103.081747287107191
|
||
@@ 4 3 -102.668390438492679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1921 % / 0.4848 %
|
||
|
||
||T1||/||T2|| : 12.1130
|
||
|
||
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 | 5 | | 0.704542 |
|
||
| 3 2 | 1 1 | 3 | | 0.704542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.016787 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.019021 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.016787 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.019021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1967 % / 0.5410 %
|
||
|
||
||T1||/||T2|| : 11.6003
|
||
|
||
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 | 5 | | -0.704488 |
|
||
| 3 2 | 1 1 | 3 | | 0.704488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.019297 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.019297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199261
|
||
|
||
|
||
Printed all double excitations greater than 0.017177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1279 % / 0.3677 %
|
||
|
||
||T1||/||T2|| : 14.1700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.992407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | -0.014268 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 23 | (-) 735 | 0.015160 |
|
||
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | -0.014268 |
|
||
| 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | 0.017638 |
|
||
| 4 1 5 5 | 1 4 1 1 | 9 22 | (-) 732 | 0.015160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199504
|
||
|
||
|
||
Printed all double excitations greater than 0.014079
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7957694513 21.6539882829
|
||
2 0.9104746912 24.7752766368
|
||
3 1.0175081353 27.6878048070
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -103.556897307020051
|
||
@@ 5 2 -103.442192067116622
|
||
@@ 5 3 -103.335158623033749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9382 %
|
||
|
||
Double Excitation Contribution : 3.0618 %
|
||
|
||
||T1||/||T2|| : 5.6268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.295369 |
|
||
| 5 1 | 1 2 | 7 | | 0.933788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.084805 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | 131 | 0.036408 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | 133 | 0.036408 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.085228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.196914
|
||
|
||
Printed all double excitations greater than 0.034996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2952 %
|
||
|
||
Double Excitation Contribution : 2.7048 %
|
||
|
||
||T1||/||T2|| : 5.9976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.940517 |
|
||
| 5 1 | 1 2 | 7 | | 0.280801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.038273 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.037705 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.037705 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.038273 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.067583 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.040767 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | -0.034340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.197277
|
||
|
||
Printed all double excitations greater than 0.032893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5420 %
|
||
|
||
Double Excitation Contribution : 2.4580 %
|
||
|
||
||T1||/||T2|| : 6.2995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 20 | | 0.956595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | 267 | -0.034566 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | 327 | -0.034566 |
|
||
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.066995 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.042980 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.042980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.197527
|
||
|
||
Printed all double excitations greater than 0.031356
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7166347326 19.5006230465
|
||
2 0.8866789549 24.1277617139
|
||
3 0.9712601623 26.4293334440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -103.636032025774398
|
||
@@ 5 2 -103.465987803410414
|
||
@@ 5 3 -103.381406596061012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1081 % / 0.3192 %
|
||
|
||
||T1||/||T2|| : 15.2652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.541138 |
|
||
| 5 1 | 1 2 | 7 | | 0.815991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.020718 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.014588 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.014588 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.014842 |
|
||
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.013282 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.014670 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.014670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199572
|
||
|
||
|
||
Printed all double excitations greater than 0.013074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3075 % / 0.7827 %
|
||
|
||
||T1||/||T2|| : 9.5252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.812431 |
|
||
| 5 1 | 1 2 | 7 | | 0.551733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.029044 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.021803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198907
|
||
|
||
|
||
Printed all double excitations greater than 0.020882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1388 % / 0.4575 %
|
||
|
||
||T1||/||T2|| : 12.9108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.210013 |
|
||
| 1 5 | 2 1 | 20 | | 0.969058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.016427 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.016427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199403
|
||
|
||
|
||
Printed all double excitations greater than 0.015445
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6700166807 18.2320813258
|
||
2 0.7691188799 20.9287893429
|
||
3 1.3252809833 36.0627300233
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -103.682650077648930
|
||
@@ 6 2 -103.583547878501932
|
||
@@ 6 3 -103.027385775034148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4620 %
|
||
|
||
Double Excitation Contribution : 2.5380 %
|
||
|
||
||T1||/||T2|| : 6.1969
|
||
|
||
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 | | 0.964792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.037227 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.032506 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.032098 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.041908 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.059093 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | 370 | 0.033738 |
|
||
| 8 1 3 1 | 1 5 1 1 | 13 5 | 372 | 0.032993 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.040765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.197446
|
||
|
||
Printed all double excitations greater than 0.031862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0367 %
|
||
|
||
Double Excitation Contribution : 1.9633 %
|
||
|
||
||T1||/||T2|| : 7.0665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.977583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.033934 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.033335 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.034144 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.034083 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.056422 |
|
||
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.030677 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.036094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.198027
|
||
|
||
Printed all double excitations greater than 0.028023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7361 %
|
||
|
||
Double Excitation Contribution : 3.2639 %
|
||
|
||
||T1||/||T2|| : 5.4441
|
||
|
||
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 | 7 | | 0.973452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.079720 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.049856 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.044072 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.080047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196709
|
||
|
||
Printed all double excitations greater than 0.036132
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6197868200 16.8652572872
|
||
2 0.7594357280 20.6652973783
|
||
3 1.3095734906 35.6353074040
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -103.732879938358920
|
||
@@ 6 2 -103.593231030322457
|
||
@@ 6 3 -103.043093267751900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1668 % / 0.4640 %
|
||
|
||
||T1||/||T2|| : 12.5513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.205904 |
|
||
| 6 1 | 1 2 | 4 | | 0.961378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.016073 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.023141 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.017446 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.018484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199368
|
||
|
||
|
||
Printed all double excitations greater than 0.015884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1384 % / 0.4234 %
|
||
|
||
||T1||/||T2|| : 13.3033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.974050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.016712 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.016606 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.016470 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.016870 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.017606 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.018628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199437
|
||
|
||
|
||
Printed all double excitations greater than 0.014992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3012 % / 0.7166 %
|
||
|
||
||T1||/||T2|| : 9.8619
|
||
|
||
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 | 7 | | 0.977297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.032525 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.039516 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.025766 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.021868 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.030203 |
|
||
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | -0.020693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198980
|
||
|
||
|
||
Printed all double excitations greater than 0.020177
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6700166811 18.2320813352
|
||
2 0.7691188799 20.9287893454
|
||
3 1.3252809828 36.0627300092
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -103.682650077302924
|
||
@@ 7 2 -103.583547878409746
|
||
@@ 7 3 -103.027385775552915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4620 %
|
||
|
||
Double Excitation Contribution : 2.5380 %
|
||
|
||
||T1||/||T2|| : 6.1969
|
||
|
||
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 | | 0.964792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.032506 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.032098 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.037227 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.041908 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.059093 |
|
||
| 5 1 3 1 | 4 5 1 1 | 11 5 | 475 | 0.032993 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | 477 | 0.033738 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.040765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.197446
|
||
|
||
Printed all double excitations greater than 0.031862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0367 %
|
||
|
||
Double Excitation Contribution : 1.9633 %
|
||
|
||
||T1||/||T2|| : 7.0665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.977583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.034083 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.033934 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.034144 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.033335 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.056422 |
|
||
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.030677 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.036094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.198027
|
||
|
||
Printed all double excitations greater than 0.028023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7361 %
|
||
|
||
Double Excitation Contribution : 3.2639 %
|
||
|
||
||T1||/||T2|| : 5.4441
|
||
|
||
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 | 8 | | 0.973452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.079720 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.044072 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.049856 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.080047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196709
|
||
|
||
Printed all double excitations greater than 0.036132
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6197868202 16.8652572934
|
||
2 0.7594357282 20.6652973838
|
||
3 1.3095734902 35.6353073931
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -103.732879938132854
|
||
@@ 7 2 -103.593231030118687
|
||
@@ 7 3 -103.043093268152873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1668 % / 0.4640 %
|
||
|
||
||T1||/||T2|| : 12.5513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.205904 |
|
||
| 7 1 | 1 2 | 4 | | 0.961378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.016073 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.023141 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.017446 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.018484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199368
|
||
|
||
|
||
Printed all double excitations greater than 0.015884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1384 % / 0.4234 %
|
||
|
||
||T1||/||T2|| : 13.3033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.974050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.016870 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.016712 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.016470 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.016606 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.017606 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.018628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199437
|
||
|
||
|
||
Printed all double excitations greater than 0.014992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3012 % / 0.7166 %
|
||
|
||
||T1||/||T2|| : 9.8619
|
||
|
||
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 | 8 | | 0.977297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.032525 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.039516 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | 0.020693 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.021868 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.025766 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.030203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198980
|
||
|
||
|
||
Printed all double excitations greater than 0.020177
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.220
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1662545356 31.7354002541
|
||
2 1.1665198449 31.7426196871
|
||
3 1.7303426232 47.0850179356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.186412222782437
|
||
@@ 8 2 -103.186146913492863
|
||
@@ 8 3 -102.622324135125069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6252 %
|
||
|
||
Double Excitation Contribution : 2.3748 %
|
||
|
||
||T1||/||T2|| : 6.4116
|
||
|
||
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 | 6 | | 0.691634 |
|
||
| 7 2 | 1 1 | 3 | | 0.691563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.040912 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.031796 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.032539 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.040916 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032543 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.031798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.197611
|
||
|
||
Printed all double excitations greater than 0.030821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9076 %
|
||
|
||
Double Excitation Contribution : 2.0924 %
|
||
|
||
||T1||/||T2|| : 6.8406
|
||
|
||
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 | 6 | | 0.691026 |
|
||
| 7 2 | 1 1 | 3 | | -0.690857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.040520 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.031411 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.032290 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.040530 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032298 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.031417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.197897
|
||
|
||
Printed all double excitations greater than 0.028930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.0850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0432 %
|
||
|
||
Double Excitation Contribution : 1.9568 %
|
||
|
||
||T1||/||T2|| : 7.0783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.988525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.030482 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 5 | 93 | -0.032369 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.030482 |
|
||
| 1 2 5 3 | 4 1 1 1 | 22 5 | 114 | -0.032369 |
|
||
| 1 2 5 3 | 2 2 1 1 | 20 6 | 135 | -0.038821 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.031808 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.033109 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.031820 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.033108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.198033
|
||
|
||
Printed all double excitations greater than 0.027977
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.220
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1388285245 30.9891005301
|
||
2 1.1661730704 31.7331834727
|
||
3 1.6984099924 46.2160868502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.213838233833272
|
||
@@ 8 2 -103.186493688002315
|
||
@@ 8 3 -102.654256765919229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 0.4565 %
|
||
|
||
||T1||/||T2|| : 12.3283
|
||
|
||
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 | 6 | | 0.690637 |
|
||
| 7 2 | 1 1 | 3 | | 0.690637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.019620 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.019620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.016170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2364 % / 0.5732 %
|
||
|
||
||T1||/||T2|| : 11.0683
|
||
|
||
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 | 6 | | -0.695224 |
|
||
| 7 2 | 1 1 | 3 | | 0.695224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.020365 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.020365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199189
|
||
|
||
|
||
Printed all double excitations greater than 0.017996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0998 % / 0.3719 %
|
||
|
||
||T1||/||T2|| : 14.5262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | -0.986069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | (-) 86 | -0.014713 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 5 | (-) 93 | 0.015729 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | (-) 107 | -0.014713 |
|
||
| 1 2 5 3 | 4 1 1 1 | 22 5 | (-) 114 | 0.015729 |
|
||
| 1 2 5 3 | 2 2 1 1 | 20 6 | (-) 135 | 0.016973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199528
|
||
|
||
|
||
Printed all double excitations greater than 0.013736
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -104.3526667583563068
|
||
Iter. 1: Coupled cluster CCSD energy : -104.3654313778706353
|
||
Iter. 2: Coupled cluster CCSD energy : -104.3682853745867050
|
||
Iter. 3: Coupled cluster CCSD energy : -104.3683409468279422
|
||
Iter. 4: Coupled cluster CCSD energy : -104.3683420536532793
|
||
Iter. 5: Coupled cluster CCSD energy : -104.3683407326108181
|
||
Iter. 6: Coupled cluster CCSD energy : -104.3683412059281039
|
||
Iter. 7: Coupled cluster CCSD energy : -104.3683412062835316
|
||
|
||
CCSD energy converged to within 0.10D-07 is -104.368341206284
|
||
Final 2-norm of the CC vector function: 2.45583933D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -104.1632716507
|
||
|
||
Total RSTAR energy: -104.3526667584
|
||
|
||
Total CCSD energy: -104.3683412063
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
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 0.8319891032 22.6395751455
|
||
2 0.9183806194 24.9904078866
|
||
3 1.0118758483 27.5345424821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -103.536352103090763
|
||
@@ 1 2 -103.449960586843773
|
||
@@ 1 3 -103.356465357938959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5338 %
|
||
|
||
Double Excitation Contribution : 3.4662 %
|
||
|
||
||T1||/||T2|| : 5.2773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.969502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.072609 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.070020 |
|
||
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.037827 |
|
||
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.037827 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.042034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.196503
|
||
|
||
Printed all double excitations greater than 0.037235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9494 %
|
||
|
||
Double Excitation Contribution : 4.0506 %
|
||
|
||
||T1||/||T2|| : 4.8670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.957183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.090493 |
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.068188 |
|
||
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.063328 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.051506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.195908
|
||
|
||
Printed all double excitations greater than 0.040252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2065 %
|
||
|
||
Double Excitation Contribution : 3.7935 %
|
||
|
||
||T1||/||T2|| : 5.0359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.970651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.052650 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.049259 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.053203 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.053203 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.046385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196170
|
||
|
||
Printed all double excitations greater than 0.038954
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
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 0.7119932854 19.3743228428
|
||
2 0.8809340230 23.9714341647
|
||
3 0.9567918952 26.0356318706
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -103.656347920926208
|
||
@@ 1 2 -103.487407183239824
|
||
@@ 1 3 -103.411549311035841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1299 % / 0.3336 %
|
||
|
||
||T1||/||T2|| : 14.6535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.540019 |
|
||
| 5 5 | 1 1 | 15 | | 0.818194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.023052 |
|
||
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.014751 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.015243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199536
|
||
|
||
|
||
Printed all double excitations greater than 0.013617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3050 % / 1.0672 %
|
||
|
||
||T1||/||T2|| : 8.4777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.809653 |
|
||
| 5 5 | 1 1 | 15 | | 0.552530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.051748 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.024921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198623
|
||
|
||
|
||
Printed all double excitations greater than 0.023429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7667 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3419 % / 0.8914 %
|
||
|
||
||T1||/||T2|| : 8.9489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.201992 |
|
||
| 1 1 | 2 2 | 7 | | 0.967160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.038185 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.023055 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.024253 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.024546 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.024253 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.024546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198763
|
||
|
||
|
||
Printed all double excitations greater than 0.022211
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7183629643 19.5476506244
|
||
2 0.7607337128 20.7006173401
|
||
3 1.3813020057 37.5871395882
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -103.649978241962117
|
||
@@ 2 2 -103.607607493497113
|
||
@@ 2 3 -102.987039200543720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7270 %
|
||
|
||
Double Excitation Contribution : 3.2730 %
|
||
|
||
||T1||/||T2|| : 5.4362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.977176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.043803 |
|
||
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.042549 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.040513 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.039189 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.057801 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.042357 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.039501 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.039422 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.054132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.196700
|
||
|
||
Printed all double excitations greater than 0.036183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1950 %
|
||
|
||
Double Excitation Contribution : 3.8050 %
|
||
|
||
||T1||/||T2|| : 5.0280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.976084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.057271 |
|
||
| 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.042461 |
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.072103 |
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.070261 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.042416 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.041910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196158
|
||
|
||
Printed all double excitations greater than 0.039013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9800 %
|
||
|
||
Double Excitation Contribution : 7.0200 %
|
||
|
||
||T1||/||T2|| : 3.6394
|
||
|
||
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 | 5 | | 0.915425 |
|
||
| 6 5 | 2 1 | 12 | | -0.249802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.074566 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.090056 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.125166 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.062416 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.081601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.192852
|
||
|
||
Printed all double excitations greater than 0.052991
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6179349017 16.8148640273
|
||
2 0.7417622729 20.1843781995
|
||
3 1.3597422280 37.0004681924
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -103.750406304568315
|
||
@@ 2 2 -103.626578933414933
|
||
@@ 2 3 -103.008598978292312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1077 % / 0.5317 %
|
||
|
||
||T1||/||T2|| : 12.4658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.233674 |
|
||
| 6 5 | 1 1 | 11 | | 0.959066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.017965 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.017361 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017154 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.017609 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.018459 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.022296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199360
|
||
|
||
|
||
Printed all double excitations greater than 0.015993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2313 % / 0.8322 %
|
||
|
||
||T1||/||T2|| : 9.6453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.964351 |
|
||
| 6 5 | 1 1 | 11 | | 0.224624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.028431 |
|
||
| 2 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.021941 |
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.033408 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.024750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3118 % / 1.3628 %
|
||
|
||
||T1||/||T2|| : 7.6626
|
||
|
||
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 | 5 | | 0.727504 |
|
||
| 1 2 | 2 1 | 6 | | 0.265586 |
|
||
| 6 5 | 2 1 | 12 | | 0.595895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.032930 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.028726 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.029635 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.063775 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.029569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198318
|
||
|
||
|
||
Printed all double excitations greater than 0.025881
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7183629644 19.5476506267
|
||
2 0.7607337130 20.7006173450
|
||
3 1.3813020059 37.5871395916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -103.649978241876724
|
||
@@ 3 2 -103.607607493316209
|
||
@@ 3 3 -102.987039200418309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7270 %
|
||
|
||
Double Excitation Contribution : 3.2730 %
|
||
|
||
||T1||/||T2|| : 5.4362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.977176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.043803 |
|
||
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.042549 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.040513 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.039189 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.039501 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.039422 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.057801 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.042357 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.054132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.196700
|
||
|
||
Printed all double excitations greater than 0.036183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1950 %
|
||
|
||
Double Excitation Contribution : 3.8050 %
|
||
|
||
||T1||/||T2|| : 5.0280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.976084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.042416 |
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.057271 |
|
||
| 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.042461 |
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.072103 |
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.070261 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.041910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196158
|
||
|
||
Printed all double excitations greater than 0.039013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9800 %
|
||
|
||
Double Excitation Contribution : 7.0200 %
|
||
|
||
||T1||/||T2|| : 3.6394
|
||
|
||
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 | 6 | | 0.915425 |
|
||
| 7 5 | 2 1 | 12 | | -0.249802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.090056 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.074566 |
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.125166 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.062416 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.081601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.192852
|
||
|
||
Printed all double excitations greater than 0.052991
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6179349017 16.8148640279
|
||
2 0.7417622731 20.1843782049
|
||
3 1.3597422281 37.0004681948
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -103.750406304547283
|
||
@@ 3 2 -103.626578933214219
|
||
@@ 3 3 -103.008598978201690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1077 % / 0.5317 %
|
||
|
||
||T1||/||T2|| : 12.4658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.233674 |
|
||
| 7 5 | 1 1 | 11 | | 0.959066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.017965 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.017361 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.017609 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.018459 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017154 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.022296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199360
|
||
|
||
|
||
Printed all double excitations greater than 0.015993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2313 % / 0.8322 %
|
||
|
||
||T1||/||T2|| : 9.6453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.964351 |
|
||
| 7 5 | 1 1 | 11 | | 0.224624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.028431 |
|
||
| 3 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.021941 |
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.033408 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.024750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3118 % / 1.3628 %
|
||
|
||
||T1||/||T2|| : 7.6626
|
||
|
||
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 | 6 | | 0.727504 |
|
||
| 1 3 | 2 1 | 7 | | 0.265586 |
|
||
| 7 5 | 2 1 | 12 | | 0.595895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.028726 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.032930 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.029635 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.063775 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.029569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198318
|
||
|
||
|
||
Printed all double excitations greater than 0.025881
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2501003572 34.0169611211
|
||
2 1.2565869650 34.1934706978
|
||
3 1.3686817235 37.2437242398
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.118240849072052
|
||
@@ 4 2 -103.111754241285453
|
||
@@ 4 3 -102.999659482766276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4013 %
|
||
|
||
Double Excitation Contribution : 3.5987 %
|
||
|
||
||T1||/||T2|| : 5.1757
|
||
|
||
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 | 5 | | 0.694230 |
|
||
| 3 2 | 1 1 | 3 | | 0.694230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.045570 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043199 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.045570 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.043199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196368
|
||
|
||
Printed all double excitations greater than 0.037940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2428 %
|
||
|
||
Double Excitation Contribution : 3.7572 %
|
||
|
||
||T1||/||T2|| : 5.0612
|
||
|
||
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 | 5 | | -0.693693 |
|
||
| 3 2 | 1 1 | 3 | | 0.693693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.045824 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043555 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.045824 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.043555 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.039126 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.039126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196207
|
||
|
||
Printed all double excitations greater than 0.038767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6975 %
|
||
|
||
Double Excitation Contribution : 99.3025 %
|
||
|
||
||T1||/||T2|| : 0.0838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.072523 |
|
||
| 8 5 | 1 1 | 7 | | 0.038712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.724604 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.584552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
Printed all single excitations greater than 0.016703
|
||
|
||
Printed all double excitations greater than 0.199301
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2339090680 33.5763737284
|
||
2 1.2586354824 34.2492136917
|
||
3 1.3383508467 36.4183790985
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.134432138322708
|
||
@@ 4 2 -103.109705723889192
|
||
@@ 4 3 -103.029990359538559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2396 % / 0.8474 %
|
||
|
||
||T1||/||T2|| : 9.5392
|
||
|
||
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 | 5 | | 0.703100 |
|
||
| 3 2 | 1 1 | 3 | | 0.703100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.023567 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022319 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.023567 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.022319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.198910
|
||
|
||
|
||
Printed all double excitations greater than 0.020852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2475 % / 0.9619 %
|
||
|
||
||T1||/||T2|| : 9.0379
|
||
|
||
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 | 5 | | -0.702813 |
|
||
| 3 2 | 1 1 | 3 | | 0.702813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.023419 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022285 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.023419 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.022285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0640 %
|
||
|
||
Double Excitation Contribution (+/-): 4.5586 % / 95.3774 %
|
||
|
||
||T1||/||T2|| : 0.0253
|
||
|
||
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 | 5 | | -0.017857 |
|
||
| 3 2 | 1 1 | 3 | | 0.017857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.680191 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.549265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8746
|
||
|
||
|
||
Printed all single excitations greater than 0.005061
|
||
|
||
|
||
Printed all double excitations greater than 0.199936
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
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 0.7887702469 21.4635302413
|
||
2 0.9076998530 24.6997694469
|
||
3 1.0104153975 27.4948015938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -103.579570959402133
|
||
@@ 5 2 -103.460641353300176
|
||
@@ 5 3 -103.357925808754786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3419 %
|
||
|
||
Double Excitation Contribution : 4.6581 %
|
||
|
||
||T1||/||T2|| : 4.5242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.303968 |
|
||
| 5 1 | 1 2 | 7 | | 0.922594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.110502 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.108179 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.049974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.195286
|
||
|
||
Printed all double excitations greater than 0.043165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9369 %
|
||
|
||
Double Excitation Contribution : 4.0631 %
|
||
|
||
||T1||/||T2|| : 4.8592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.929525 |
|
||
| 5 1 | 1 2 | 7 | | 0.293167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.041133 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.040784 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.040784 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.041133 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.095946 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.049447 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | -0.052200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.195895
|
||
|
||
Printed all double excitations greater than 0.040314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7900 %
|
||
|
||
Double Excitation Contribution : 4.2100 %
|
||
|
||
||T1||/||T2|| : 4.7700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 20 | | 0.948034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.082347 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.073278 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.073278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.195745
|
||
|
||
Printed all double excitations greater than 0.041036
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
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 0.7146208362 19.4458221381
|
||
2 0.8844045512 24.0658720390
|
||
3 0.9659903790 26.2859353461
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -103.653720370089530
|
||
@@ 5 2 -103.483936655111648
|
||
@@ 5 3 -103.402350827282874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1118 % / 0.4795 %
|
||
|
||
||T1||/||T2|| : 12.9652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.532547 |
|
||
| 5 1 | 1 2 | 7 | | 0.821308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.025995 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.015806 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.019916 |
|
||
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.016968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199408
|
||
|
||
|
||
Printed all double excitations greater than 0.015380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2749 % / 1.0715 %
|
||
|
||
||T1||/||T2|| : 8.5601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.817854 |
|
||
| 5 1 | 1 2 | 7 | | 0.541318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.035672 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.024050 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.024236 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.032884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198649
|
||
|
||
|
||
Printed all double excitations greater than 0.023206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1385 % / 0.8054 %
|
||
|
||
||T1||/||T2|| : 10.2439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.207015 |
|
||
| 1 5 | 2 1 | 20 | | 0.968004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.019967 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.024426 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.024426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199054
|
||
|
||
|
||
Printed all double excitations greater than 0.019431
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.6652988612 18.1037029278
|
||
2 0.7641329972 20.7931165743
|
||
3 1.3164690059 35.8229439208
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -103.703042345036252
|
||
@@ 6 2 -103.604208209084362
|
||
@@ 6 3 -103.051872200354978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3700 %
|
||
|
||
Double Excitation Contribution : 3.6300 %
|
||
|
||
||T1||/||T2|| : 5.1525
|
||
|
||
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 | | 0.956812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.045334 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053380 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.077804 |
|
||
| 6 1 1 1 | 1 1 1 2 | 1 6 | 375 | 0.039548 |
|
||
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.040305 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.053439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.196336
|
||
|
||
Printed all double excitations greater than 0.038105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9027 %
|
||
|
||
Double Excitation Contribution : 3.0973 %
|
||
|
||
||T1||/||T2|| : 5.5934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.968818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.038014 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.038086 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.038636 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.037858 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.064585 |
|
||
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.045029 |
|
||
| 6 5 1 5 | 3 5 2 1 | 6 19 | 575 | 0.037567 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.046861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.196878
|
||
|
||
Printed all double excitations greater than 0.035198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7471 %
|
||
|
||
Double Excitation Contribution : 5.2529 %
|
||
|
||
||T1||/||T2|| : 4.2470
|
||
|
||
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 | 7 | | 0.957906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057310 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.088022 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.067927 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.098011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.194676
|
||
|
||
Printed all double excitations greater than 0.045839
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.6166360624 16.7795208109
|
||
2 0.7551815756 20.5495360025
|
||
3 1.3026199217 35.4460911700
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -103.751705143913327
|
||
@@ 6 2 -103.613159630663191
|
||
@@ 6 3 -103.065721284542761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1664 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1647 % / 0.6689 %
|
||
|
||
||T1||/||T2|| : 10.9071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.208538 |
|
||
| 6 1 | 1 2 | 4 | | 0.959833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020110 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.030807 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.018438 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.023674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199165
|
||
|
||
|
||
Printed all double excitations greater than 0.018260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1369 % / 0.6845 %
|
||
|
||
||T1||/||T2|| : 10.9884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.972357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.018964 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.019441 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.019493 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.019083 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021782 |
|
||
| 6 5 1 5 | 2 5 2 1 | 5 19 | (-) 574 | -0.018462 |
|
||
| 5 5 2 5 | 5 4 1 1 | 11 18 | (-) 565 | 0.019306 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.028950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199177
|
||
|
||
|
||
Printed all double excitations greater than 0.018126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2885 % / 1.1898 %
|
||
|
||
||T1||/||T2|| : 8.1638
|
||
|
||
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 | 7 | | 0.972429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.031845 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.045982 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.043724 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.036166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198516
|
||
|
||
|
||
Printed all double excitations greater than 0.024317
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.6652988613 18.1037029302
|
||
2 0.7641329973 20.7931165767
|
||
3 1.3164690061 35.8229439250
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -103.703042344951683
|
||
@@ 7 2 -103.604208208996511
|
||
@@ 7 3 -103.051872200201160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3700 %
|
||
|
||
Double Excitation Contribution : 3.6300 %
|
||
|
||
||T1||/||T2|| : 5.1525
|
||
|
||
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 | | 0.956812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.045334 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053380 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.077804 |
|
||
| 7 1 1 1 | 1 1 1 2 | 1 6 | 480 | 0.039548 |
|
||
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.040305 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.053439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.196336
|
||
|
||
Printed all double excitations greater than 0.038105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9027 %
|
||
|
||
Double Excitation Contribution : 3.0973 %
|
||
|
||
||T1||/||T2|| : 5.5934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.968818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.037858 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.038014 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.038636 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.038086 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.064585 |
|
||
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.045029 |
|
||
| 7 5 1 5 | 3 5 2 1 | 6 19 | 680 | 0.037567 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.046861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.196878
|
||
|
||
Printed all double excitations greater than 0.035198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7471 %
|
||
|
||
Double Excitation Contribution : 5.2529 %
|
||
|
||
||T1||/||T2|| : 4.2470
|
||
|
||
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 | 8 | | 0.957906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057310 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.088022 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.067927 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.098011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.194676
|
||
|
||
Printed all double excitations greater than 0.045839
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.6166360624 16.7795208118
|
||
2 0.7551815757 20.5495360049
|
||
3 1.3026199219 35.4460911738
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -103.751705143877700
|
||
@@ 7 2 -103.613159630573691
|
||
@@ 7 3 -103.065721284404006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1664 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1647 % / 0.6689 %
|
||
|
||
||T1||/||T2|| : 10.9071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.208538 |
|
||
| 7 1 | 1 2 | 4 | | 0.959833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020110 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.030807 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.018438 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.023674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199165
|
||
|
||
|
||
Printed all double excitations greater than 0.018260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1369 % / 0.6845 %
|
||
|
||
||T1||/||T2|| : 10.9884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.972357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.019083 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.018964 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.019493 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.019441 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021782 |
|
||
| 7 5 1 5 | 2 5 2 1 | 5 19 | (-) 679 | -0.018462 |
|
||
| 5 5 3 5 | 4 4 1 1 | 11 18 | (-) 670 | 0.019306 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.028950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199177
|
||
|
||
|
||
Printed all double excitations greater than 0.018126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2885 % / 1.1898 %
|
||
|
||
||T1||/||T2|| : 8.1638
|
||
|
||
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 | 8 | | 0.972429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.031845 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.045982 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.043724 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.036166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198516
|
||
|
||
|
||
Printed all double excitations greater than 0.024317
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
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 1.1585084853 31.5246195038
|
||
2 1.1623170540 31.6282559291
|
||
3 1.4269172581 38.8283937471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.209832720991741
|
||
@@ 8 2 -103.206024152323977
|
||
@@ 8 3 -102.941423948142244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9979 %
|
||
|
||
Double Excitation Contribution : 4.0021 %
|
||
|
||
||T1||/||T2|| : 4.8976
|
||
|
||
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 | 6 | | 0.685663 |
|
||
| 7 2 | 1 1 | 3 | | 0.685662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.062640 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.041458 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.062640 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.041458 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.045836 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.045836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195957
|
||
|
||
Printed all double excitations greater than 0.040011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1980 %
|
||
|
||
Double Excitation Contribution : 2.8020 %
|
||
|
||
||T1||/||T2|| : 5.8897
|
||
|
||
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 | 6 | | 0.688459 |
|
||
| 7 2 | 1 1 | 3 | | -0.688459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.045496 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.038579 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.045497 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.038579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.197178
|
||
|
||
Printed all double excitations greater than 0.033479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.8284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0151 %
|
||
|
||
Double Excitation Contribution : 99.9849 %
|
||
|
||
||T1||/||T2|| : 0.0123
|
||
|
||
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 | 6 | | 0.008419 |
|
||
| 7 2 | 1 1 | 3 | | -0.008419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.412090 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.512030 |
|
||
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.412089 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.512029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9296
|
||
|
||
Printed all single excitations greater than 0.002462
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
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 1.1353437486 30.8942749545
|
||
2 1.1573487034 31.4930602340
|
||
3 1.3561960519 36.9039718321
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.232997457647883
|
||
@@ 8 2 -103.210992502849450
|
||
@@ 8 3 -103.012145154389415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1920 % / 0.6279 %
|
||
|
||
||T1||/||T2|| : 10.9986
|
||
|
||
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 | 6 | | 0.690077 |
|
||
| 7 2 | 1 1 | 3 | | 0.690077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.022572 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.019090 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.022572 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.019090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.199178
|
||
|
||
|
||
Printed all double excitations greater than 0.018109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2650 % / 1.0491 %
|
||
|
||
||T1||/||T2|| : 8.6658
|
||
|
||
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 | 6 | | -0.693157 |
|
||
| 7 2 | 1 1 | 3 | | 0.693157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.034868 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.034868 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.023102 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.023102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198682
|
||
|
||
|
||
Printed all double excitations greater than 0.022927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4649 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5107 % / 97.0244 %
|
||
|
||
||T1||/||T2|| : 0.1590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.137839 |
|
||
| 8 1 | 1 2 | 2 | | -0.073369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.640688 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.640688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9194
|
||
|
||
|
||
Printed all single excitations greater than 0.031400
|
||
|
||
|
||
Printed all double excitations greater than 0.197520
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -104.3683412062835316
|
||
Iter. 1: Coupled cluster CC3 energy : -104.3714475603072174
|
||
Iter. 2: Coupled cluster CC3 energy : -104.3715830531356943
|
||
Iter. 3: Coupled cluster CC3 energy : -104.3716388723205881
|
||
Iter. 4: Coupled cluster CC3 energy : -104.3716404933240653
|
||
Iter. 5: Coupled cluster CC3 energy : -104.3716400261460393
|
||
Iter. 6: Coupled cluster CC3 energy : -104.3716400135848801
|
||
Iter. 7: Coupled cluster CC3 energy : -104.3716400218447973
|
||
|
||
CC3 energy converged to within 0.10D-07 is -104.371640021845
|
||
Final 2-norm of the CC vector function: 4.62116008D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -104.1632716507
|
||
|
||
Total RSTAR energy: -104.3683412063
|
||
|
||
Total CC3 energy: -104.3716400218
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.011876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8329746069 22.6663920666
|
||
2 0.9185519135 24.9950690357
|
||
3 1.0121251166 27.5413254173
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -103.538665414905978
|
||
@@ 1 2 -103.453088108319051
|
||
@@ 1 3 -103.359514905209878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0781 %
|
||
|
||
Double Excitation Contribution : 3.9219 %
|
||
|
||
||T1||/||T2|| : 4.9495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.966958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.077918 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.076930 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.040236 |
|
||
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039822 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.040236 |
|
||
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039822 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.045261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.196039
|
||
|
||
Printed all double excitations greater than 0.039608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2839 %
|
||
|
||
Double Excitation Contribution : 4.7161 %
|
||
|
||
||T1||/||T2|| : 4.4949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.953811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.098423 |
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.074697 |
|
||
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.066718 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.043773 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.043773 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.195227
|
||
|
||
Printed all double excitations greater than 0.043433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4856 %
|
||
|
||
Double Excitation Contribution : 4.5144 %
|
||
|
||
||T1||/||T2|| : 4.5990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.967421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.057970 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.054317 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.062341 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.062341 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.049786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.195433
|
||
|
||
Printed all double excitations greater than 0.042494
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832975 22.666399
|
||
2 0.918552 24.995074
|
||
3 1.012125 27.541331
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -103.359514701090831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0781 %
|
||
|
||
Double Excitation Contribution : 3.9219 %
|
||
|
||
||T1||/||T2|| : 4.9495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.966958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.077918 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.076930 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.040236 |
|
||
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039822 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.040236 |
|
||
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039822 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.045261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.196039
|
||
|
||
Printed all double excitations greater than 0.039608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2839 %
|
||
|
||
Double Excitation Contribution : 4.7161 %
|
||
|
||
||T1||/||T2|| : 4.4949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.953811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.098423 |
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.074697 |
|
||
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.066718 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.043773 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.043773 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.195227
|
||
|
||
Printed all double excitations greater than 0.043433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4856 %
|
||
|
||
Double Excitation Contribution : 4.5144 %
|
||
|
||
||T1||/||T2|| : 4.5990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.967421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.057970 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.054317 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.062341 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.062341 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.049786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.195433
|
||
|
||
Printed all double excitations greater than 0.042494
|
||
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= 0.918552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832934 22.665285
|
||
2 0.918548 24.994956
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -103.453092272901799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0905 %
|
||
|
||
Double Excitation Contribution : 3.9095 %
|
||
|
||
||T1||/||T2|| : 4.9577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.967007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.077768 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.076726 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.040116 |
|
||
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039776 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.040116 |
|
||
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039776 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.045172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.196052
|
||
|
||
Printed all double excitations greater than 0.039545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3022 %
|
||
|
||
Double Excitation Contribution : 4.6978 %
|
||
|
||
||T1||/||T2|| : 4.5040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.953895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.098184 |
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.074464 |
|
||
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.066624 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.043676 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.043676 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.195246
|
||
|
||
Printed all double excitations greater than 0.043349
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.832934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832900 22.664360
|
||
|
||
Converged root to diff. 0.000034 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -103.538740076233921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1013 %
|
||
|
||
Double Excitation Contribution : 3.8987 %
|
||
|
||
||T1||/||T2|| : 4.9649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.967065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.077625 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.076543 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.040016 |
|
||
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039740 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.040016 |
|
||
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039740 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.045097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.196063
|
||
|
||
Printed all double excitations greater than 0.039490
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
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= 0.956792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7138301501 19.4243064752
|
||
2 0.8818219582 23.9955961106
|
||
3 0.9578469869 26.0643423736
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -103.657809871738621
|
||
@@ 1 2 -103.489818063598477
|
||
@@ 1 3 -103.413793034993745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1499 % / 0.3631 %
|
||
|
||
||T1||/||T2|| : 13.9266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.539703 |
|
||
| 5 5 | 1 1 | 15 | | 0.817872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.025391 |
|
||
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015058 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.016325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.014324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3596 % / 1.2786 %
|
||
|
||
||T1||/||T2|| : 7.7487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.805751 |
|
||
| 5 5 | 1 1 | 15 | | 0.555159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.057840 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.028387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4218 % / 1.0531 %
|
||
|
||
||T1||/||T2|| : 8.1732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.209409 |
|
||
| 1 1 | 2 2 | 7 | | 0.964530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.042197 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.025518 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.028553 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.028476 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.028553 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.028476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198520
|
||
|
||
|
||
Printed all double excitations greater than 0.024289
|
||
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= 0.957847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.713831 19.424330
|
||
2 0.881824 23.995643
|
||
3 0.957849 26.064386
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -103.413791444832555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1499 % / 0.3631 %
|
||
|
||
||T1||/||T2|| : 13.9266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.539703 |
|
||
| 5 5 | 1 1 | 15 | | 0.817872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.025391 |
|
||
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015058 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.016325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.014324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3596 % / 1.2786 %
|
||
|
||
||T1||/||T2|| : 7.7487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.805750 |
|
||
| 5 5 | 1 1 | 15 | | 0.555160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.057840 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.028387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4218 % / 1.0531 %
|
||
|
||
||T1||/||T2|| : 8.1732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.209411 |
|
||
| 1 1 | 2 2 | 7 | | 0.964530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.042197 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.025518 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.028553 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.028476 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.028553 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.028476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198520
|
||
|
||
|
||
Printed all double excitations greater than 0.024289
|
||
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= 0.881824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.713792 19.423266
|
||
2 0.881821 23.995584
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -103.489818524506703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1494 % / 0.3625 %
|
||
|
||
||T1||/||T2|| : 13.9399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.539719 |
|
||
| 5 5 | 1 1 | 15 | | 0.817872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.025346 |
|
||
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015052 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.016305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199487
|
||
|
||
|
||
Printed all double excitations greater than 0.014311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3585 % / 1.2741 %
|
||
|
||
||T1||/||T2|| : 7.7623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.805808 |
|
||
| 5 5 | 1 1 | 15 | | 0.555120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.057688 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.028310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198361
|
||
|
||
|
||
Printed all double excitations greater than 0.025554
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.713792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.713715 19.421165
|
||
|
||
Converged root to diff. 0.000077 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -103.657925302870964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1484 % / 0.3614 %
|
||
|
||
||T1||/||T2|| : 13.9696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.539706 |
|
||
| 5 5 | 1 1 | 15 | | 0.817905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.025234 |
|
||
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015040 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.016261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199490
|
||
|
||
|
||
Printed all double excitations greater than 0.014280
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.381302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7197960224 19.5866461173
|
||
2 0.7623483204 20.7445530496
|
||
3 1.3767199136 37.4624545197
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -103.651843999481613
|
||
@@ 2 2 -103.609291701394881
|
||
@@ 2 3 -102.994920108198798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2808 %
|
||
|
||
Double Excitation Contribution : 3.7192 %
|
||
|
||
||T1||/||T2|| : 5.0880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.975126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.049013 |
|
||
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.043943 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044898 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042934 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.064174 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.044324 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.044433 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.041470 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196246
|
||
|
||
Printed all double excitations greater than 0.038570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5615 %
|
||
|
||
Double Excitation Contribution : 4.4385 %
|
||
|
||
||T1||/||T2|| : 4.6400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.972270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.064015 |
|
||
| 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043783 |
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.079003 |
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.077818 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.046741 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195511
|
||
|
||
Printed all double excitations greater than 0.042136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4936 %
|
||
|
||
Double Excitation Contribution : 20.5064 %
|
||
|
||
||T1||/||T2|| : 1.9689
|
||
|
||
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 | 5 | | 0.796147 |
|
||
| 6 5 | 2 1 | 12 | | -0.366505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.326114 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.137580 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.130692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.178318
|
||
|
||
Printed all double excitations greater than 0.090568
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.376720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719793 19.586565
|
||
2 0.762344 20.744430
|
||
3 1.376737 37.462924
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -102.994902854937095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2809 %
|
||
|
||
Double Excitation Contribution : 3.7191 %
|
||
|
||
||T1||/||T2|| : 5.0881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.975126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.049009 |
|
||
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.043944 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044894 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042935 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.064171 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.044323 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.044432 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.041470 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196246
|
||
|
||
Printed all double excitations greater than 0.038570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5615 %
|
||
|
||
Double Excitation Contribution : 4.4385 %
|
||
|
||
||T1||/||T2|| : 4.6401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.972271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.064015 |
|
||
| 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043782 |
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.079003 |
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.077819 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.046741 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195511
|
||
|
||
Printed all double excitations greater than 0.042136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.5396 %
|
||
|
||
Double Excitation Contribution : 20.4604 %
|
||
|
||
||T1||/||T2|| : 1.9717
|
||
|
||
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 | 5 | | 0.796443 |
|
||
| 6 5 | 2 1 | 12 | | -0.366465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.325658 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.137218 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.130556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.178370
|
||
|
||
Printed all double excitations greater than 0.090466
|
||
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= 0.762344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719571 19.580517
|
||
2 0.762036 20.736047
|
||
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= 0.762036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719571 19.580514
|
||
2 0.762036 20.736042
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -103.609604486464818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3529 %
|
||
|
||
Double Excitation Contribution : 3.6471 %
|
||
|
||
||T1||/||T2|| : 5.1399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.975539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.048043 |
|
||
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.043798 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044030 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042375 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.063171 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.044109 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.043638 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.041239 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196319
|
||
|
||
Printed all double excitations greater than 0.038195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6768 %
|
||
|
||
Double Excitation Contribution : 4.3232 %
|
||
|
||
||T1||/||T2|| : 4.7044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.973086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.062593 |
|
||
| 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043596 |
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.077588 |
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.076500 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.045934 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.195629
|
||
|
||
Printed all double excitations greater than 0.041584
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.719571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719560 19.580214
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -103.652080362643630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3567 %
|
||
|
||
Double Excitation Contribution : 3.6433 %
|
||
|
||
||T1||/||T2|| : 5.1427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.975559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.047995 |
|
||
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.043786 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.043988 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042344 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.063121 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.044097 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.043600 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.041225 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196323
|
||
|
||
Printed all double excitations greater than 0.038175
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.359742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6199242890 16.8689980097
|
||
2 0.7434015571 20.2289853924
|
||
3 1.3563175150 36.9072770116
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -103.751715732820827
|
||
@@ 2 2 -103.628238464748961
|
||
@@ 2 3 -103.015322506837691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1211 % / 0.5935 %
|
||
|
||
||T1||/||T2|| : 11.7876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.231732 |
|
||
| 6 5 | 1 1 | 11 | | 0.958840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.019761 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.019113 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017859 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.019586 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.019320 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199284
|
||
|
||
|
||
Printed all double excitations greater than 0.016906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2758 % / 0.9743 %
|
||
|
||
||T1||/||T2|| : 8.8876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.964315 |
|
||
| 6 5 | 1 1 | 11 | | 0.220566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031952 |
|
||
| 2 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022775 |
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.037037 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.023095 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5980 % / 2.5171 %
|
||
|
||
||T1||/||T2|| : 5.5769
|
||
|
||
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 | 5 | | 0.669711 |
|
||
| 1 2 | 2 1 | 6 | | 0.254813 |
|
||
| 6 5 | 2 1 | 12 | | 0.652186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.055778 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.100032 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.042734 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.043628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.196860
|
||
|
||
|
||
Printed all double excitations greater than 0.035299
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.356318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619920 16.868895
|
||
2 0.743395 20.228815
|
||
3 1.356316 36.907233
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -103.015324116645218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1211 % / 0.5935 %
|
||
|
||
||T1||/||T2|| : 11.7875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.231732 |
|
||
| 6 5 | 1 1 | 11 | | 0.958840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.019761 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.019114 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017859 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.019586 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.019320 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199284
|
||
|
||
|
||
Printed all double excitations greater than 0.016906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2758 % / 0.9743 %
|
||
|
||
||T1||/||T2|| : 8.8876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.964314 |
|
||
| 6 5 | 1 1 | 11 | | 0.220568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031952 |
|
||
| 2 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022775 |
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.037037 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.023095 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8850 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5980 % / 2.5171 %
|
||
|
||
||T1||/||T2|| : 5.5769
|
||
|
||
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 | 5 | | 0.669711 |
|
||
| 1 2 | 2 1 | 6 | | 0.254813 |
|
||
| 6 5 | 2 1 | 12 | | 0.652187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.055778 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.100032 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.042733 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.043628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.196860
|
||
|
||
|
||
Printed all double excitations greater than 0.035299
|
||
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= 0.743395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619631 16.861019
|
||
2 0.743150 20.222152
|
||
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= 0.743150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619631 16.861014
|
||
2 0.743150 20.222144
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -103.628489890284996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1187 % / 0.5835 %
|
||
|
||
||T1||/||T2|| : 11.8916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.232103 |
|
||
| 6 5 | 1 1 | 11 | | 0.958867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.019424 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.018771 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017778 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.019287 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.019227 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.016759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2679 % / 0.9489 %
|
||
|
||
||T1||/||T2|| : 9.0101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.964287 |
|
||
| 6 5 | 1 1 | 11 | | 0.221409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031216 |
|
||
| 2 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022659 |
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.036288 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.022643 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022062
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619631
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619590 16.859896
|
||
|
||
Converged root to diff. 0.000041 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -103.752050226370770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1183 % / 0.5820 %
|
||
|
||
||T1||/||T2|| : 11.9078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.232089 |
|
||
| 6 5 | 1 1 | 11 | | 0.958888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.019374 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.018723 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017763 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.019244 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.019210 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.023993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.016737
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.381302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7197960223 19.5866461169
|
||
2 0.7623483204 20.7445530492
|
||
3 1.3767199137 37.4624545208
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -103.651843999496776
|
||
@@ 3 2 -103.609291701408168
|
||
@@ 3 3 -102.994920108160997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2808 %
|
||
|
||
Double Excitation Contribution : 3.7192 %
|
||
|
||
||T1||/||T2|| : 5.0880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.975126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.049013 |
|
||
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.043943 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044898 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042934 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.044433 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.041470 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.064174 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.044324 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196246
|
||
|
||
Printed all double excitations greater than 0.038570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5615 %
|
||
|
||
Double Excitation Contribution : 4.4385 %
|
||
|
||
||T1||/||T2|| : 4.6400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.972270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.046741 |
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.064015 |
|
||
| 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043783 |
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.079003 |
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.077818 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195511
|
||
|
||
Printed all double excitations greater than 0.042136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4936 %
|
||
|
||
Double Excitation Contribution : 20.5064 %
|
||
|
||
||T1||/||T2|| : 1.9689
|
||
|
||
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 | 6 | | 0.796147 |
|
||
| 7 5 | 2 1 | 12 | | -0.366505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.326114 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.137580 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.130692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.178318
|
||
|
||
Printed all double excitations greater than 0.090568
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.376720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719793 19.586565
|
||
2 0.762344 20.744430
|
||
3 1.376737 37.462924
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -102.994902854898982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2809 %
|
||
|
||
Double Excitation Contribution : 3.7191 %
|
||
|
||
||T1||/||T2|| : 5.0881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.975126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.049009 |
|
||
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.043944 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044894 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042935 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.044432 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.041470 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.064171 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.044323 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196246
|
||
|
||
Printed all double excitations greater than 0.038570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5615 %
|
||
|
||
Double Excitation Contribution : 4.4385 %
|
||
|
||
||T1||/||T2|| : 4.6401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.972271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.046741 |
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.064015 |
|
||
| 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043782 |
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.079003 |
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.077819 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195511
|
||
|
||
Printed all double excitations greater than 0.042136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.5396 %
|
||
|
||
Double Excitation Contribution : 20.4604 %
|
||
|
||
||T1||/||T2|| : 1.9717
|
||
|
||
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 | 6 | | 0.796443 |
|
||
| 7 5 | 2 1 | 12 | | -0.366465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.325658 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.137218 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.130556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.178370
|
||
|
||
Printed all double excitations greater than 0.090466
|
||
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= 0.762344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719571 19.580517
|
||
2 0.762036 20.736047
|
||
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= 0.762036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719571 19.580514
|
||
2 0.762036 20.736042
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -103.609604486450777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3529 %
|
||
|
||
Double Excitation Contribution : 3.6471 %
|
||
|
||
||T1||/||T2|| : 5.1399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.975539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.048043 |
|
||
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.043798 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044030 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042375 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.043638 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.041239 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.063171 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.044109 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196319
|
||
|
||
Printed all double excitations greater than 0.038195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6768 %
|
||
|
||
Double Excitation Contribution : 4.3232 %
|
||
|
||
||T1||/||T2|| : 4.7044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.973086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.045934 |
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.062593 |
|
||
| 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043596 |
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.077588 |
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.076500 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.195629
|
||
|
||
Printed all double excitations greater than 0.041584
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.719571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719560 19.580214
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -103.652080362643702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3567 %
|
||
|
||
Double Excitation Contribution : 3.6433 %
|
||
|
||
||T1||/||T2|| : 5.1427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.975559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.047995 |
|
||
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.043786 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.043988 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042344 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.043600 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.041225 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.063121 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.044097 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196323
|
||
|
||
Printed all double excitations greater than 0.038175
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.359742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6199242890 16.8689980096
|
||
2 0.7434015571 20.2289853920
|
||
3 1.3563175150 36.9072770120
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -103.751715732823726
|
||
@@ 3 2 -103.628238464765815
|
||
@@ 3 3 -103.015322506820993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1211 % / 0.5935 %
|
||
|
||
||T1||/||T2|| : 11.7876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.231732 |
|
||
| 7 5 | 1 1 | 11 | | 0.958840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.019761 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.019113 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.019586 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.019320 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017859 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199284
|
||
|
||
|
||
Printed all double excitations greater than 0.016906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2758 % / 0.9743 %
|
||
|
||
||T1||/||T2|| : 8.8876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.964315 |
|
||
| 7 5 | 1 1 | 11 | | 0.220566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031952 |
|
||
| 3 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022775 |
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.037037 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.023095 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5980 % / 2.5171 %
|
||
|
||
||T1||/||T2|| : 5.5769
|
||
|
||
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 | 6 | | 0.669711 |
|
||
| 1 3 | 2 1 | 7 | | 0.254813 |
|
||
| 7 5 | 2 1 | 12 | | 0.652186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.055778 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.100032 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.042734 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.043628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.196860
|
||
|
||
|
||
Printed all double excitations greater than 0.035299
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.356318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619920 16.868895
|
||
2 0.743395 20.228815
|
||
3 1.356316 36.907233
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -103.015324116628562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1211 % / 0.5935 %
|
||
|
||
||T1||/||T2|| : 11.7875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.231732 |
|
||
| 7 5 | 1 1 | 11 | | 0.958840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.019761 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.019114 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.019586 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.019320 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017859 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199284
|
||
|
||
|
||
Printed all double excitations greater than 0.016906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2758 % / 0.9743 %
|
||
|
||
||T1||/||T2|| : 8.8876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.964314 |
|
||
| 7 5 | 1 1 | 11 | | 0.220568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031952 |
|
||
| 3 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022775 |
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.037037 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.023095 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8850 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5980 % / 2.5171 %
|
||
|
||
||T1||/||T2|| : 5.5769
|
||
|
||
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 | 6 | | 0.669711 |
|
||
| 1 3 | 2 1 | 7 | | 0.254813 |
|
||
| 7 5 | 2 1 | 12 | | 0.652187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.055778 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.100032 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.042733 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.043628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.196860
|
||
|
||
|
||
Printed all double excitations greater than 0.035299
|
||
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= 0.743395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619631 16.861019
|
||
2 0.743150 20.222152
|
||
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= 0.743150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619631 16.861014
|
||
2 0.743150 20.222144
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -103.628489890271922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1187 % / 0.5835 %
|
||
|
||
||T1||/||T2|| : 11.8916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.232103 |
|
||
| 7 5 | 1 1 | 11 | | 0.958867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.019424 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.018771 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.019287 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.019227 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017778 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.016759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2679 % / 0.9489 %
|
||
|
||
||T1||/||T2|| : 9.0101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.964287 |
|
||
| 7 5 | 1 1 | 11 | | 0.221409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031216 |
|
||
| 3 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022659 |
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.036288 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.022643 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022062
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619631
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619590 16.859896
|
||
|
||
Converged root to diff. 0.000041 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -103.752050226370471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1183 % / 0.5820 %
|
||
|
||
||T1||/||T2|| : 11.9078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.232089 |
|
||
| 7 5 | 1 1 | 11 | | 0.958888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.019374 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.018723 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.019244 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.019210 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017763 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.023993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.016737
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.368682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2504538245 34.0265794551
|
||
2 1.2570333219 34.2056166882
|
||
3 1.2937535336 35.2048244745
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.121186197350923
|
||
@@ 4 2 -103.114606699897024
|
||
@@ 4 3 -103.077886488291171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6178 %
|
||
|
||
Double Excitation Contribution : 4.3822 %
|
||
|
||
||T1||/||T2|| : 4.6711
|
||
|
||
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 | 5 | | 0.691405 |
|
||
| 3 2 | 1 1 | 3 | | 0.691405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051582 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048396 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.051582 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.048396 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.046097 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.046097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195569
|
||
|
||
Printed all double excitations greater than 0.041868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3830 %
|
||
|
||
Double Excitation Contribution : 4.6170 %
|
||
|
||
||T1||/||T2|| : 4.5452
|
||
|
||
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 | 5 | | -0.690587 |
|
||
| 3 2 | 1 1 | 3 | | 0.690587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051702 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048627 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.051702 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.048627 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.053105 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.053105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.195328
|
||
|
||
Printed all double excitations greater than 0.042974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5305 %
|
||
|
||
Double Excitation Contribution : 99.4695 %
|
||
|
||
||T1||/||T2|| : 0.0730
|
||
|
||
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 | 5 | | -0.017442 |
|
||
| 3 2 | 1 1 | 3 | | -0.017442 |
|
||
| 4 1 | 1 2 | 2 | | -0.059114 |
|
||
| 8 5 | 1 1 | 7 | | 0.034553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.708389 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.617262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
Printed all single excitations greater than 0.014567
|
||
|
||
Printed all double excitations greater than 0.199469
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.293754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.250439 34.026186
|
||
2 1.257021 34.205274
|
||
3 1.295406 35.249794
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.295406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.250440 34.026215
|
||
2 1.257022 34.205302
|
||
3 1.295370 35.248819
|
||
|
||
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 -103.076269727092594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6390 %
|
||
|
||
Double Excitation Contribution : 4.3610 %
|
||
|
||
||T1||/||T2|| : 4.6830
|
||
|
||
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 | 5 | | 0.691482 |
|
||
| 3 2 | 1 1 | 3 | | 0.691482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051422 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048251 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.051422 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.048251 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.045795 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.045795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195590
|
||
|
||
Printed all double excitations greater than 0.041766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4064 %
|
||
|
||
Double Excitation Contribution : 4.5936 %
|
||
|
||
||T1||/||T2|| : 4.5573
|
||
|
||
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 | 5 | | -0.690672 |
|
||
| 3 2 | 1 1 | 3 | | 0.690672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051540 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048481 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.051540 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.048481 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.052718 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.052718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.195352
|
||
|
||
Printed all double excitations greater than 0.042865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5313 %
|
||
|
||
Double Excitation Contribution : 99.4687 %
|
||
|
||
||T1||/||T2|| : 0.0731
|
||
|
||
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 | 5 | | -0.017069 |
|
||
| 3 2 | 1 1 | 3 | | -0.017069 |
|
||
| 4 1 | 1 2 | 2 | | -0.059339 |
|
||
| 8 5 | 1 1 | 7 | | 0.034658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.708970 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.616188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.014578
|
||
|
||
Printed all double excitations greater than 0.199468
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.257022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.250431 34.025966
|
||
2 1.257014 34.205080
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -103.114626428603941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6463 %
|
||
|
||
Double Excitation Contribution : 4.3537 %
|
||
|
||
||T1||/||T2|| : 4.6871
|
||
|
||
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 | 5 | | 0.691508 |
|
||
| 3 2 | 1 1 | 3 | | 0.691508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051359 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048201 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.051359 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.048201 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.045737 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.045737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195598
|
||
|
||
Printed all double excitations greater than 0.041731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4177 %
|
||
|
||
Double Excitation Contribution : 4.5823 %
|
||
|
||
||T1||/||T2|| : 4.5632
|
||
|
||
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 | 5 | | -0.690713 |
|
||
| 3 2 | 1 1 | 3 | | 0.690713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051470 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048422 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.051470 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.048422 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.052501 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.052501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.195364
|
||
|
||
Printed all double excitations greater than 0.042812
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.250431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.250430 34.025924
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -103.121210290727745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6490 %
|
||
|
||
Double Excitation Contribution : 4.3510 %
|
||
|
||
||T1||/||T2|| : 4.6886
|
||
|
||
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 | 5 | | 0.691518 |
|
||
| 3 2 | 1 1 | 3 | | 0.691518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051332 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048172 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.051332 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.048172 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.045668 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.045668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195601
|
||
|
||
Printed all double excitations greater than 0.041718
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.338351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2346155355 33.5955976882
|
||
2 1.2588239670 34.2543426196
|
||
3 1.2643500523 34.4047150495
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.137024486339570
|
||
@@ 4 2 -103.112816054815170
|
||
@@ 4 3 -103.107289969528409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3015 % / 1.0325 %
|
||
|
||
||T1||/||T2|| : 8.6002
|
||
|
||
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 | 5 | | 0.702218 |
|
||
| 3 2 | 1 1 | 3 | | 0.702218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026479 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.024848 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.026479 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.024848 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.024199 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.024199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198662
|
||
|
||
|
||
Printed all double excitations greater than 0.023100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3040 % / 1.3412 %
|
||
|
||
||T1||/||T2|| : 7.7321
|
||
|
||
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 | 5 | | -0.701262 |
|
||
| 3 2 | 1 1 | 3 | | 0.701262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.029456 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026443 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.026443 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.034632 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.034632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.198348
|
||
|
||
|
||
Printed all double excitations greater than 0.025652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0382 %
|
||
|
||
Double Excitation Contribution (+/-): 3.9832 % / 93.9786 %
|
||
|
||
||T1||/||T2|| : 0.1442
|
||
|
||
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 | 5 | | -0.100950 |
|
||
| 3 2 | 1 1 | 3 | | 0.100950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.666891 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.582395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8968
|
||
|
||
|
||
Printed all single excitations greater than 0.028553
|
||
|
||
|
||
Printed all double excitations greater than 0.197951
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.264350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.234591 33.594919
|
||
2 1.258823 34.254317
|
||
3 1.265932 34.447757
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.265932
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.234593 33.594984
|
||
2 1.258825 34.254379
|
||
3 1.265899 34.446859
|
||
|
||
Converged root to diff. 0.000033 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -103.105741190098527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2999 % / 1.0281 %
|
||
|
||
||T1||/||T2|| : 8.6199
|
||
|
||
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 | 5 | | 0.702239 |
|
||
| 3 2 | 1 1 | 3 | | 0.702239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026398 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.024775 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.026398 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.024775 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.024078 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.024078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3034 % / 1.2907 %
|
||
|
||
||T1||/||T2|| : 7.8571
|
||
|
||
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 | 5 | | -0.701444 |
|
||
| 3 2 | 1 1 | 3 | | 0.701444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026368 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.026368 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.033432 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.033432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3582 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0159 % / 94.6260 %
|
||
|
||
||T1||/||T2|| : 0.1173
|
||
|
||
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 | 5 | | -0.082405 |
|
||
| 3 2 | 1 1 | 3 | | 0.082405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.669682 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.582975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8955
|
||
|
||
|
||
Printed all single excitations greater than 0.023308
|
||
|
||
|
||
Printed all double excitations greater than 0.198637
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.258825
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.234582 33.594693
|
||
2 1.258815 34.254091
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -103.112825314473099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2999 % / 1.0281 %
|
||
|
||
||T1||/||T2|| : 8.6199
|
||
|
||
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 | 5 | | 0.702239 |
|
||
| 3 2 | 1 1 | 3 | | 0.702239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026398 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.024775 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.026398 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.024775 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.024078 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.024078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3034 % / 1.2907 %
|
||
|
||
||T1||/||T2|| : 7.8571
|
||
|
||
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 | 5 | | -0.701444 |
|
||
| 3 2 | 1 1 | 3 | | 0.701444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026368 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.026368 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.033432 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.033432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025251
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.234582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.234585 33.594760
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -103.137055285317615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2994 % / 1.0265 %
|
||
|
||
||T1||/||T2|| : 8.6268
|
||
|
||
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 | 5 | | 0.702247 |
|
||
| 3 2 | 1 1 | 3 | | 0.702247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026377 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.024758 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.026377 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.024758 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.024035 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.024035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198670
|
||
|
||
|
||
Printed all double excitations greater than 0.023029
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
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= 1.010415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7888919908 21.4668430629
|
||
2 0.9081078515 24.7108716502
|
||
3 1.0107624117 27.5042443307
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -103.582748031006119
|
||
@@ 5 2 -103.463532170384582
|
||
@@ 5 3 -103.360877610109412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6737 %
|
||
|
||
Double Excitation Contribution : 5.3263 %
|
||
|
||
||T1||/||T2|| : 4.2160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.305041 |
|
||
| 5 1 | 1 2 | 7 | | 0.918765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.119423 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.118113 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.050835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.194601
|
||
|
||
Printed all double excitations greater than 0.046157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2720 %
|
||
|
||
Double Excitation Contribution : 4.7280 %
|
||
|
||
||T1||/||T2|| : 4.4889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.926485 |
|
||
| 5 1 | 1 2 | 7 | | 0.290061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.045546 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.045546 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.103609 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.054084 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | -0.054773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195215
|
||
|
||
Printed all double excitations greater than 0.043488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0835 %
|
||
|
||
Double Excitation Contribution : 4.9165 %
|
||
|
||
||T1||/||T2|| : 4.3977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 20 | | 0.944153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.089306 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.082483 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.082483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.195022
|
||
|
||
Printed all double excitations greater than 0.044346
|
||
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= 1.010762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.788892 21.466846
|
||
2 0.908108 24.710873
|
||
3 1.010762 27.504245
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -103.360877572867381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6737 %
|
||
|
||
Double Excitation Contribution : 5.3263 %
|
||
|
||
||T1||/||T2|| : 4.2160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.305042 |
|
||
| 5 1 | 1 2 | 7 | | 0.918764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.119423 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.118113 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.050835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.194601
|
||
|
||
Printed all double excitations greater than 0.046157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2720 %
|
||
|
||
Double Excitation Contribution : 4.7280 %
|
||
|
||
||T1||/||T2|| : 4.4889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.926485 |
|
||
| 5 1 | 1 2 | 7 | | 0.290062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.045546 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.045546 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.103609 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.054084 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | -0.054773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195215
|
||
|
||
Printed all double excitations greater than 0.043488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0835 %
|
||
|
||
Double Excitation Contribution : 4.9165 %
|
||
|
||
||T1||/||T2|| : 4.3977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 20 | | 0.944153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.089306 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.082483 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.082483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.195022
|
||
|
||
Printed all double excitations greater than 0.044346
|
||
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= 0.908108
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.788892 21.466840
|
||
2 0.908123 24.711294
|
||
|
||
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -103.463516646971087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6953 %
|
||
|
||
Double Excitation Contribution : 5.3047 %
|
||
|
||
||T1||/||T2|| : 4.2251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.305064 |
|
||
| 5 1 | 1 2 | 7 | | 0.918873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.119128 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.117780 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.050823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.194623
|
||
|
||
Printed all double excitations greater than 0.046064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2909 %
|
||
|
||
Double Excitation Contribution : 4.7091 %
|
||
|
||
||T1||/||T2|| : 4.4984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.926555 |
|
||
| 5 1 | 1 2 | 7 | | 0.290165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.045415 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.045415 |
|
||
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.103374 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.053952 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | -0.054681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195234
|
||
|
||
Printed all double excitations greater than 0.043401
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.788892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.788892 21.466831
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -103.582748464958669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7187 %
|
||
|
||
Double Excitation Contribution : 5.2813 %
|
||
|
||
||T1||/||T2|| : 4.2349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.305002 |
|
||
| 5 1 | 1 2 | 7 | | 0.919019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.118806 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.117417 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.050805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.194647
|
||
|
||
Printed all double excitations greater than 0.045962
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
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= 0.965990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7162340594 19.4897201749
|
||
2 0.8853047302 24.0903671574
|
||
3 0.9671994858 26.3188368147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -103.655405962432283
|
||
@@ 5 2 -103.486335291605485
|
||
@@ 5 3 -103.404440536084792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1295 % / 0.5526 %
|
||
|
||
||T1||/||T2|| : 12.0664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.533489 |
|
||
| 5 1 | 1 2 | 7 | | 0.819852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.029208 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017218 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.017064 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.017064 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.022675 |
|
||
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.017596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.016518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3252 % / 1.2753 %
|
||
|
||
||T1||/||T2|| : 7.8408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.818011 |
|
||
| 5 1 | 1 2 | 7 | | 0.537375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.039891 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.028291 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.026649 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198393
|
||
|
||
|
||
Printed all double excitations greater than 0.025303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1544 % / 0.9291 %
|
||
|
||
||T1||/||T2|| : 9.5546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.210587 |
|
||
| 1 5 | 2 1 | 20 | | 0.966503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.021788 |
|
||
| 5 6 2 5 | 1 2 1 1 | 7 12 | (-) 632 | 0.021536 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.028022 |
|
||
| 8 7 2 5 | 1 2 1 1 | 7 12 | (-) 827 | 0.021536 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.028022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020819
|
||
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= 0.967199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716235 19.489758
|
||
2 0.885307 24.090418
|
||
3 0.967200 26.318864
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -103.404439552695308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1295 % / 0.5526 %
|
||
|
||
||T1||/||T2|| : 12.0664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.533492 |
|
||
| 5 1 | 1 2 | 7 | | 0.819850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.029207 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017218 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.017064 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.017064 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.022675 |
|
||
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.017596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.016518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3252 % / 1.2753 %
|
||
|
||
||T1||/||T2|| : 7.8408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.818008 |
|
||
| 5 1 | 1 2 | 7 | | 0.537380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.039891 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.028291 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.026649 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198393
|
||
|
||
|
||
Printed all double excitations greater than 0.025303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1544 % / 0.9291 %
|
||
|
||
||T1||/||T2|| : 9.5546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.210586 |
|
||
| 1 5 | 2 1 | 20 | | 0.966502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.021788 |
|
||
| 5 6 2 5 | 1 2 1 1 | 7 12 | (-) 632 | 0.021536 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.028022 |
|
||
| 8 7 2 5 | 1 2 1 1 | 7 12 | (-) 827 | 0.021536 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.028022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020819
|
||
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= 0.885307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716194 19.488641
|
||
2 0.885310 24.090522
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -103.486329593283216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1291 % / 0.5510 %
|
||
|
||
||T1||/||T2|| : 12.0852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.533452 |
|
||
| 5 1 | 1 2 | 7 | | 0.819895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.029126 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017183 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.017026 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.017026 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.022612 |
|
||
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.017584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.016493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3241 % / 1.2704 %
|
||
|
||
||T1||/||T2|| : 7.8557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.818021 |
|
||
| 5 1 | 1 2 | 7 | | 0.537416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.039774 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.028184 |
|
||
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.026598 |
|
||
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198399
|
||
|
||
|
||
Printed all double excitations greater than 0.025255
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.716194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716121 19.486643
|
||
|
||
Converged root to diff. 0.000073 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -103.655519056519879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1282 % / 0.5473 %
|
||
|
||
||T1||/||T2|| : 12.1258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.533354 |
|
||
| 5 1 | 1 2 | 7 | | 0.820001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.028945 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017108 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.016940 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.016940 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.022459 |
|
||
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.017563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.016438
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.316469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6669994906 18.1499794062
|
||
2 0.7652800960 20.8243307215
|
||
3 1.3155313657 35.7974294327
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -103.704640531257809
|
||
@@ 6 2 -103.606359925807823
|
||
@@ 6 3 -103.056108656130846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7623 %
|
||
|
||
Double Excitation Contribution : 4.2377 %
|
||
|
||
||T1||/||T2|| : 4.7537
|
||
|
||
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 | | 0.953759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.049725 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.057075 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.087735 |
|
||
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.044276 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.061134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195716
|
||
|
||
Printed all double excitations greater than 0.041171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4944 %
|
||
|
||
Double Excitation Contribution : 3.5056 %
|
||
|
||
||T1||/||T2|| : 5.2465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.966610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.039640 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.042271 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.042609 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.039613 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070579 |
|
||
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.048646 |
|
||
| 6 5 1 5 | 3 5 2 1 | 6 19 | 575 | 0.038192 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.051086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196463
|
||
|
||
Printed all double excitations greater than 0.037446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1526 %
|
||
|
||
Double Excitation Contribution : 6.8474 %
|
||
|
||
||T1||/||T2|| : 3.6884
|
||
|
||
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 | 7 | | 0.946443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073804 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.099663 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.093958 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.109549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.193031
|
||
|
||
Printed all double excitations greater than 0.052335
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.315531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.666999 18.149953
|
||
2 0.765280 20.824321
|
||
3 1.315531 35.797421
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -103.056108969505019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7623 %
|
||
|
||
Double Excitation Contribution : 4.2377 %
|
||
|
||
||T1||/||T2|| : 4.7537
|
||
|
||
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 | | 0.953759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.049725 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.057075 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.087735 |
|
||
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.044276 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.061134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195716
|
||
|
||
Printed all double excitations greater than 0.041171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4944 %
|
||
|
||
Double Excitation Contribution : 3.5056 %
|
||
|
||
||T1||/||T2|| : 5.2465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.966610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.039640 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.042271 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.042609 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.039613 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070579 |
|
||
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.048646 |
|
||
| 6 5 1 5 | 3 5 2 1 | 6 19 | 575 | 0.038192 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.051086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196463
|
||
|
||
Printed all double excitations greater than 0.037446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1526 %
|
||
|
||
Double Excitation Contribution : 6.8474 %
|
||
|
||
||T1||/||T2|| : 3.6884
|
||
|
||
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 | 7 | | 0.946443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073804 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.099663 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.093958 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.109549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.193031
|
||
|
||
Printed all double excitations greater than 0.052335
|
||
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= 0.765280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.666706 18.142005
|
||
2 0.765194 20.821993
|
||
|
||
Converged root to diff. 0.000086 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -103.606445850595506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8623 %
|
||
|
||
Double Excitation Contribution : 4.1377 %
|
||
|
||
||T1||/||T2|| : 4.8133
|
||
|
||
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 | | 0.954273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.049127 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056550 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.085944 |
|
||
| 6 1 1 1 | 1 1 1 2 | 1 6 | 375 | 0.040871 |
|
||
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.043651 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.195819
|
||
|
||
Printed all double excitations greater than 0.040683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5540 %
|
||
|
||
Double Excitation Contribution : 3.4460 %
|
||
|
||
||T1||/||T2|| : 5.2933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.966958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.039479 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.041688 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.042059 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.039439 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069705 |
|
||
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.048019 |
|
||
| 6 5 1 5 | 3 5 2 1 | 6 19 | 575 | 0.038139 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.050488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.196524
|
||
|
||
Printed all double excitations greater than 0.037127
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.666706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.666667 18.140931
|
||
|
||
Converged root to diff. 0.000039 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -103.704973037815407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8766 %
|
||
|
||
Double Excitation Contribution : 4.1234 %
|
||
|
||
||T1||/||T2|| : 4.8220
|
||
|
||
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 | | 0.954351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.049038 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056472 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.085698 |
|
||
| 6 1 1 1 | 1 1 1 2 | 1 6 | 375 | 0.040847 |
|
||
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.043559 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.195833
|
||
|
||
Printed all double excitations greater than 0.040612
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.302620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6185593445 16.8318559804
|
||
2 0.7564003647 20.5827009409
|
||
3 1.3021599141 35.4335737241
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -103.753080677324974
|
||
@@ 6 2 -103.615239657125954
|
||
@@ 6 3 -103.069480107792089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1949 % / 0.7791 %
|
||
|
||
||T1||/||T2|| : 10.0828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.210209 |
|
||
| 6 1 | 1 2 | 4 | | 0.958624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021546 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.034651 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.020775 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.027041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.019739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1565 % / 0.7745 %
|
||
|
||
||T1||/||T2|| : 10.3156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.972538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.019755 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.021530 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.021415 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.019951 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024029 |
|
||
| 6 5 1 5 | 2 5 2 1 | 5 19 | (-) 574 | -0.020158 |
|
||
| 5 5 2 5 | 5 4 1 1 | 11 18 | (-) 565 | 0.020612 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3593 % / 1.7140 %
|
||
|
||
||T1||/||T2|| : 6.8726
|
||
|
||
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 | 7 | | 0.963199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.037330 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.052094 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.070746 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.041064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.197916
|
||
|
||
|
||
Printed all double excitations greater than 0.028798
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.302160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618559 16.831834
|
||
2 0.756400 20.582689
|
||
3 1.302159 35.433550
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -103.069480995582239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1949 % / 0.7791 %
|
||
|
||
||T1||/||T2|| : 10.0828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.210207 |
|
||
| 6 1 | 1 2 | 4 | | 0.958624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021546 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.034651 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.020775 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.027041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.019739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1565 % / 0.7745 %
|
||
|
||
||T1||/||T2|| : 10.3156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.972539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.019755 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.021530 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.021415 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.019951 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024029 |
|
||
| 6 5 1 5 | 2 5 2 1 | 5 19 | (-) 574 | -0.020158 |
|
||
| 5 5 2 5 | 5 4 1 1 | 11 18 | (-) 565 | 0.020612 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3593 % / 1.7140 %
|
||
|
||
||T1||/||T2|| : 6.8726
|
||
|
||
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 | 7 | | 0.963199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.037330 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.052094 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.070746 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.041064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.197916
|
||
|
||
|
||
Printed all double excitations greater than 0.028798
|
||
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= 0.756400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618249 16.823423
|
||
2 0.756295 20.579832
|
||
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= 0.756295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618249 16.823420
|
||
2 0.756295 20.579830
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -103.615345174227215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1898 % / 0.7613 %
|
||
|
||
||T1||/||T2|| : 10.2046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.209780 |
|
||
| 6 1 | 1 2 | 4 | | 0.958852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021349 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.033964 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.020392 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.026416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199047
|
||
|
||
|
||
Printed all double excitations greater than 0.019505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1535 % / 0.7613 %
|
||
|
||
||T1||/||T2|| : 10.4074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.972524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.019678 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.021244 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.021155 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.019864 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023710 |
|
||
| 6 5 1 5 | 2 5 2 1 | 5 19 | (-) 574 | -0.019866 |
|
||
| 5 5 2 5 | 5 4 1 1 | 11 18 | (-) 565 | 0.020365 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199083
|
||
|
||
|
||
Printed all double excitations greater than 0.019129
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.618249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618190 16.821818
|
||
|
||
Converged root to diff. 0.000059 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -103.753449569646108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0535 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1888 % / 0.7577 %
|
||
|
||
||T1||/||T2|| : 10.2297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.209718 |
|
||
| 6 1 | 1 2 | 4 | | 0.958894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021310 |
|
||
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.033829 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.020311 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.026295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019458
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.316469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6669994906 18.1499794062
|
||
2 0.7652800960 20.8243307218
|
||
3 1.3155313657 35.7974294327
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -103.704640531258946
|
||
@@ 7 2 -103.606359925796895
|
||
@@ 7 3 -103.056108656130533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7623 %
|
||
|
||
Double Excitation Contribution : 4.2377 %
|
||
|
||
||T1||/||T2|| : 4.7537
|
||
|
||
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 | | 0.953759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.049725 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.057075 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.087735 |
|
||
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.044276 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.061134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195716
|
||
|
||
Printed all double excitations greater than 0.041171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4944 %
|
||
|
||
Double Excitation Contribution : 3.5056 %
|
||
|
||
||T1||/||T2|| : 5.2465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.966610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.039613 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.039640 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.042609 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.042271 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070579 |
|
||
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.048646 |
|
||
| 7 5 1 5 | 3 5 2 1 | 6 19 | 680 | 0.038192 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.051086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196463
|
||
|
||
Printed all double excitations greater than 0.037446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1526 %
|
||
|
||
Double Excitation Contribution : 6.8474 %
|
||
|
||
||T1||/||T2|| : 3.6884
|
||
|
||
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 | 8 | | 0.946443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073804 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.099663 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.093958 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.109549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.193031
|
||
|
||
Printed all double excitations greater than 0.052335
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.315531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.666999 18.149953
|
||
2 0.765280 20.824321
|
||
3 1.315531 35.797421
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -103.056108969504749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7623 %
|
||
|
||
Double Excitation Contribution : 4.2377 %
|
||
|
||
||T1||/||T2|| : 4.7537
|
||
|
||
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 | | 0.953759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.049725 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.057075 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.087735 |
|
||
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.044276 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.061134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195716
|
||
|
||
Printed all double excitations greater than 0.041171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4944 %
|
||
|
||
Double Excitation Contribution : 3.5056 %
|
||
|
||
||T1||/||T2|| : 5.2465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.966610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.039613 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.039640 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.042609 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.042271 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070579 |
|
||
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.048646 |
|
||
| 7 5 1 5 | 3 5 2 1 | 6 19 | 680 | 0.038192 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.051086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196463
|
||
|
||
Printed all double excitations greater than 0.037446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1526 %
|
||
|
||
Double Excitation Contribution : 6.8474 %
|
||
|
||
||T1||/||T2|| : 3.6884
|
||
|
||
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 | 8 | | 0.946443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073804 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.099663 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.093958 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.109549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.193031
|
||
|
||
Printed all double excitations greater than 0.052335
|
||
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= 0.765280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.666706 18.142005
|
||
2 0.765194 20.821993
|
||
|
||
Converged root to diff. 0.000086 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -103.606445850577344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8623 %
|
||
|
||
Double Excitation Contribution : 4.1377 %
|
||
|
||
||T1||/||T2|| : 4.8133
|
||
|
||
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 | | 0.954273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.049127 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056550 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.085944 |
|
||
| 7 1 1 1 | 1 1 1 2 | 1 6 | 480 | 0.040871 |
|
||
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.043651 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.195819
|
||
|
||
Printed all double excitations greater than 0.040683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5540 %
|
||
|
||
Double Excitation Contribution : 3.4460 %
|
||
|
||
||T1||/||T2|| : 5.2933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.966958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.039439 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.039479 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.042059 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.041688 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069705 |
|
||
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.048019 |
|
||
| 7 5 1 5 | 3 5 2 1 | 6 19 | 680 | 0.038139 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.050488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.196524
|
||
|
||
Printed all double excitations greater than 0.037127
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.666706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.666667 18.140931
|
||
|
||
Converged root to diff. 0.000039 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -103.704973037807065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8766 %
|
||
|
||
Double Excitation Contribution : 4.1234 %
|
||
|
||
||T1||/||T2|| : 4.8220
|
||
|
||
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 | | 0.954351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.049038 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056472 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.085698 |
|
||
| 7 1 1 1 | 1 1 1 2 | 1 6 | 480 | 0.040847 |
|
||
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.043559 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.195833
|
||
|
||
Printed all double excitations greater than 0.040612
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.302620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6185593445 16.8318559803
|
||
2 0.7564003647 20.5827009413
|
||
3 1.3021599141 35.4335737244
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -103.753080677329521
|
||
@@ 7 2 -103.615239657113165
|
||
@@ 7 3 -103.069480107781260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1949 % / 0.7791 %
|
||
|
||
||T1||/||T2|| : 10.0828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.210209 |
|
||
| 7 1 | 1 2 | 4 | | 0.958624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021546 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.034651 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.020775 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.027041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.019739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1565 % / 0.7745 %
|
||
|
||
||T1||/||T2|| : 10.3156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.972538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.019951 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.019755 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.021415 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.021530 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024029 |
|
||
| 7 5 1 5 | 2 5 2 1 | 5 19 | (-) 679 | -0.020158 |
|
||
| 5 5 3 5 | 4 4 1 1 | 11 18 | (-) 670 | 0.020612 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3593 % / 1.7140 %
|
||
|
||
||T1||/||T2|| : 6.8726
|
||
|
||
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 | 8 | | 0.963199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.037330 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.052094 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.070746 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.041064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.197916
|
||
|
||
|
||
Printed all double excitations greater than 0.028798
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.302160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618559 16.831834
|
||
2 0.756400 20.582689
|
||
3 1.302159 35.433550
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -103.069480995571567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1949 % / 0.7791 %
|
||
|
||
||T1||/||T2|| : 10.0828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.210207 |
|
||
| 7 1 | 1 2 | 4 | | 0.958624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021546 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.034651 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.020775 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.027041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.019739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1565 % / 0.7745 %
|
||
|
||
||T1||/||T2|| : 10.3156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.972539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.019951 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.019755 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.021415 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.021530 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024029 |
|
||
| 7 5 1 5 | 2 5 2 1 | 5 19 | (-) 679 | -0.020158 |
|
||
| 5 5 3 5 | 4 4 1 1 | 11 18 | (-) 670 | 0.020612 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3593 % / 1.7140 %
|
||
|
||
||T1||/||T2|| : 6.8726
|
||
|
||
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 | 8 | | 0.963199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.037330 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.052094 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.070746 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.041064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.197916
|
||
|
||
|
||
Printed all double excitations greater than 0.028798
|
||
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= 0.756400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618249 16.823423
|
||
2 0.756295 20.579832
|
||
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= 0.756295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618249 16.823420
|
||
2 0.756295 20.579830
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -103.615345174207903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1898 % / 0.7613 %
|
||
|
||
||T1||/||T2|| : 10.2046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.209780 |
|
||
| 7 1 | 1 2 | 4 | | 0.958852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021349 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.033964 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.020392 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.026416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199047
|
||
|
||
|
||
Printed all double excitations greater than 0.019505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1535 % / 0.7613 %
|
||
|
||
||T1||/||T2|| : 10.4074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.972524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.019864 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.019678 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.021155 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.021244 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023710 |
|
||
| 7 5 1 5 | 2 5 2 1 | 5 19 | (-) 679 | -0.019866 |
|
||
| 5 5 3 5 | 4 4 1 1 | 11 18 | (-) 670 | 0.020365 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199083
|
||
|
||
|
||
Printed all double excitations greater than 0.019129
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.618249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618190 16.821818
|
||
|
||
Converged root to diff. 0.000059 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -103.753449569645923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0535 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1888 % / 0.7577 %
|
||
|
||
||T1||/||T2|| : 10.2297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.209718 |
|
||
| 7 1 | 1 2 | 4 | | 0.958894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021310 |
|
||
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.033829 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.020311 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.026295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019458
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.426917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1587762586 31.5319059865
|
||
2 1.1636519581 31.6645805194
|
||
3 1.3526925887 36.8086377478
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.212863763231596
|
||
@@ 8 2 -103.207988063714325
|
||
@@ 8 3 -103.018947433193446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8921 %
|
||
|
||
Double Excitation Contribution : 5.1079 %
|
||
|
||
||T1||/||T2|| : 4.3102
|
||
|
||
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 | 6 | | 0.681580 |
|
||
| 7 2 | 1 1 | 3 | | 0.681580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080629 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080629 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.053430 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.045565 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.053430 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.045565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194825
|
||
|
||
Printed all double excitations greater than 0.045201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6416 %
|
||
|
||
Double Excitation Contribution : 3.3584 %
|
||
|
||
||T1||/||T2|| : 5.3643
|
||
|
||
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 | 6 | | 0.686402 |
|
||
| 7 2 | 1 1 | 3 | | -0.686402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.053305 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.044766 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.053305 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.044766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.196613
|
||
|
||
Printed all double excitations greater than 0.036652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0359 %
|
||
|
||
Double Excitation Contribution : 99.9641 %
|
||
|
||
||T1||/||T2|| : 0.0189
|
||
|
||
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 | 6 | | 0.013139 |
|
||
| 7 2 | 1 1 | 3 | | -0.013139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.217587 |
|
||
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.425060 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.491119 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.217587 |
|
||
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.425060 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.491119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.003787
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.352693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.158767 31.531662
|
||
2 1.163603 31.663260
|
||
3 1.354357 36.853928
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.354357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.158768 31.531689
|
||
2 1.163605 31.663314
|
||
3 1.354322 36.852971
|
||
|
||
Converged root to diff. 0.000035 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -103.017318201370145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9228 %
|
||
|
||
Double Excitation Contribution : 5.0772 %
|
||
|
||
||T1||/||T2|| : 4.3239
|
||
|
||
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 | 6 | | 0.681694 |
|
||
| 7 2 | 1 1 | 3 | | 0.681694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080115 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080115 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.053226 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.045393 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.053226 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.045393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194857
|
||
|
||
Printed all double excitations greater than 0.045065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6554 %
|
||
|
||
Double Excitation Contribution : 3.3446 %
|
||
|
||
||T1||/||T2|| : 5.3758
|
||
|
||
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 | 6 | | 0.686456 |
|
||
| 7 2 | 1 1 | 3 | | -0.686456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.053107 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.044604 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.053107 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.044604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.196627
|
||
|
||
Printed all double excitations greater than 0.036576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0347 %
|
||
|
||
Double Excitation Contribution : 99.9653 %
|
||
|
||
||T1||/||T2|| : 0.0186
|
||
|
||
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 | 6 | | 0.012929 |
|
||
| 7 2 | 1 1 | 3 | | -0.012929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.216390 |
|
||
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.424701 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.491819 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.216390 |
|
||
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.424701 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.491819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.003728
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
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= 1.163605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.158745 31.531051
|
||
2 1.163497 31.660375
|
||
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= 1.163497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.158745 31.531049
|
||
2 1.163497 31.660372
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -103.208142711797805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9939 %
|
||
|
||
Double Excitation Contribution : 5.0061 %
|
||
|
||
||T1||/||T2|| : 4.3561
|
||
|
||
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 | 6 | | 0.681954 |
|
||
| 7 2 | 1 1 | 3 | | 0.681954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078893 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078893 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.052781 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.045015 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.052781 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.045015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.194930
|
||
|
||
Printed all double excitations greater than 0.044749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6884 %
|
||
|
||
Double Excitation Contribution : 3.3116 %
|
||
|
||
||T1||/||T2|| : 5.4034
|
||
|
||
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 | 6 | | 0.686570 |
|
||
| 7 2 | 1 1 | 3 | | -0.686570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.052634 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.044199 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.052634 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.044199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196660
|
||
|
||
Printed all double excitations greater than 0.036396
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.158745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.158742 31.530979
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -103.212897818305862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9939 %
|
||
|
||
Double Excitation Contribution : 5.0061 %
|
||
|
||
||T1||/||T2|| : 4.3561
|
||
|
||
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 | 6 | | 0.681954 |
|
||
| 7 2 | 1 1 | 3 | | 0.681954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078893 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078893 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.052781 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.045015 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.052781 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.045015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.194930
|
||
|
||
Printed all double excitations greater than 0.044749
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.356196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1373532155 30.9489553295
|
||
2 1.1569479900 31.4821562661
|
||
3 1.2768848189 34.7458033987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.234286806342510
|
||
@@ 8 2 -103.214692031872488
|
||
@@ 8 3 -103.094755202954389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2403 % / 0.7558 %
|
||
|
||
||T1||/||T2|| : 9.9696
|
||
|
||
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 | 6 | | 0.689373 |
|
||
| 7 2 | 1 1 | 3 | | 0.689373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.026218 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.021961 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.026218 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.021961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.019961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3826 % / 1.3951 %
|
||
|
||
||T1||/||T2|| : 7.4331
|
||
|
||
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 | 6 | | -0.691414 |
|
||
| 7 2 | 1 1 | 3 | | 0.691414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.046635 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.046635 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.026906 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.026906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198214
|
||
|
||
|
||
Printed all double excitations greater than 0.026666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5405 % / 97.6369 %
|
||
|
||
||T1||/||T2|| : 0.1362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.108999 |
|
||
| 6 3 | 1 1 | 6 | | 0.027585 |
|
||
| 7 2 | 1 1 | 3 | | 0.027585 |
|
||
| 8 1 | 1 2 | 2 | | -0.068366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.654179 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.654179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9349
|
||
|
||
|
||
Printed all single excitations greater than 0.027000
|
||
|
||
|
||
Printed all double excitations greater than 0.198169
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.276885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.137290 30.947230
|
||
2 1.156964 31.482601
|
||
3 1.278752 34.796618
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.278752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.137293 30.947325
|
||
2 1.156967 31.482684
|
||
3 1.278710 34.795473
|
||
|
||
Converged root to diff. 0.000042 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -103.092929883544926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2389 % / 0.7523 %
|
||
|
||
||T1||/||T2|| : 9.9941
|
||
|
||
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 | 6 | | 0.689395 |
|
||
| 7 2 | 1 1 | 3 | | 0.689395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.026122 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.021883 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.026122 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.021883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199006
|
||
|
||
|
||
Printed all double excitations greater than 0.019912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3788 % / 1.3840 %
|
||
|
||
||T1||/||T2|| : 7.4652
|
||
|
||
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 | 6 | | -0.691465 |
|
||
| 7 2 | 1 1 | 3 | | 0.691465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.046258 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.046258 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.026804 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.026804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198229
|
||
|
||
|
||
Printed all double excitations greater than 0.026554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5395 % / 97.6316 %
|
||
|
||
||T1||/||T2|| : 0.1365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.109569 |
|
||
| 8 1 | 1 2 | 2 | | -0.068486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.653842 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.653842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9337
|
||
|
||
|
||
Printed all single excitations greater than 0.027047
|
||
|
||
|
||
Printed all double excitations greater than 0.198163
|
||
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= 1.156967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.137204 30.944883
|
||
2 1.156979 31.482988
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -103.214661449628650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2370 % / 0.7478 %
|
||
|
||
||T1||/||T2|| : 10.0274
|
||
|
||
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 | 6 | | 0.689422 |
|
||
| 7 2 | 1 1 | 3 | | 0.689422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.025982 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.021766 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.025982 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.021766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.019847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3725 % / 1.3689 %
|
||
|
||
||T1||/||T2|| : 7.5116
|
||
|
||
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 | 6 | | -0.691544 |
|
||
| 7 2 | 1 1 | 3 | | 0.691544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.045728 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.045728 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.026662 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.026662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198251
|
||
|
||
|
||
Printed all double excitations greater than 0.026393
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.137204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.137195 30.944640
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -103.234445386346465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2367 % / 0.7470 %
|
||
|
||
||T1||/||T2|| : 10.0327
|
||
|
||
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 | 6 | | 0.689427 |
|
||
| 7 2 | 1 1 | 3 | | 0.689427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.025964 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.021751 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.025964 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.021751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019836
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -104.1632716507
|
||
Total MP2 energy: -104.3519770289
|
||
Total CC2 energy: -104.3526667584
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8371278 | 22.77941 | 183728.324 | 97.68 |
|
||
| ^1Ag | 2 | 0.9252868 | 25.17833 | 203076.977 | 97.17 |
|
||
| ^1Ag | 3 | 1.0208062 | 27.77755 | 224041.073 | 97.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7130777 | 19.40383 | 156502.470 | 99.68 |
|
||
| ^3Ag | 2 | 0.8837880 | 24.04909 | 193969.040 | 98.90 |
|
||
| ^3Ag | 3 | 0.9648881 | 26.25594 | 211768.455 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7223143 | 19.65517 | 158529.660 | 97.85 |
|
||
| ^1B3u | 2 | 0.7697169 | 20.94506 | 168933.321 | 97.49 |
|
||
| ^1B3u | 3 | 1.3947804 | 37.95391 | 306118.910 | 97.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6196359 | 16.86115 | 135994.349 | 99.55 |
|
||
| ^3B3u | 2 | 0.7493198 | 20.39003 | 164456.681 | 99.25 |
|
||
| ^3B3u | 3 | 1.3712550 | 37.31375 | 300955.690 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7223143 | 19.65517 | 158529.660 | 97.85 |
|
||
| ^1B2u | 2 | 0.7697169 | 20.94506 | 168933.321 | 97.49 |
|
||
| ^1B2u | 3 | 1.3947804 | 37.95391 | 306118.910 | 97.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6196359 | 16.86115 | 135994.350 | 99.55 |
|
||
| ^3B2u | 2 | 0.7493198 | 20.39003 | 164456.681 | 99.25 |
|
||
| ^3B2u | 3 | 1.3712550 | 37.31375 | 300955.690 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.2605654 | 34.30173 | 276662.133 | 97.77 |
|
||
| ^1B1g | 2 | 1.2688973 | 34.52845 | 278490.774 | 97.84 |
|
||
| ^1B1g | 3 | 1.6949829 | 46.12283 | 372005.750 | 98.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.2446812 | 33.86950 | 273175.947 | 99.32 |
|
||
| ^3B1g | 2 | 1.2709195 | 34.58348 | 278934.580 | 99.26 |
|
||
| ^3B1g | 3 | 1.6842763 | 45.83149 | 369655.921 | 99.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7957695 | 21.65399 | 174651.205 | 96.94 |
|
||
| ^1B1u | 2 | 0.9104747 | 24.77528 | 199826.095 | 97.30 |
|
||
| ^1B1u | 3 | 1.0175081 | 27.68780 | 223317.221 | 97.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7166347 | 19.50062 | 157283.142 | 99.57 |
|
||
| ^3B1u | 2 | 0.8866790 | 24.12776 | 194603.535 | 98.91 |
|
||
| ^3B1u | 3 | 0.9712602 | 26.42933 | 213166.964 | 99.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6700167 | 18.23208 | 147051.663 | 97.46 |
|
||
| ^1B2g | 2 | 0.7691189 | 20.92879 | 168802.081 | 98.04 |
|
||
| ^1B2g | 3 | 1.3252810 | 36.06273 | 290865.553 | 96.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6197868 | 16.86526 | 136027.483 | 99.37 |
|
||
| ^3B2g | 2 | 0.7594357 | 20.66530 | 166676.875 | 99.44 |
|
||
| ^3B2g | 3 | 1.3095735 | 35.63531 | 287418.156 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6700167 | 18.23208 | 147051.663 | 97.46 |
|
||
| ^1B3g | 2 | 0.7691189 | 20.92879 | 168802.081 | 98.04 |
|
||
| ^1B3g | 3 | 1.3252810 | 36.06273 | 290865.552 | 96.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6197868 | 16.86526 | 136027.483 | 99.37 |
|
||
| ^3B3g | 2 | 0.7594357 | 20.66530 | 166676.875 | 99.44 |
|
||
| ^3B3g | 3 | 1.3095735 | 35.63531 | 287418.156 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.1662545 | 31.73540 | 255963.282 | 97.63 |
|
||
| ^1Au | 2 | 1.1665198 | 31.74262 | 256021.511 | 97.91 |
|
||
| ^1Au | 3 | 1.7303426 | 47.08502 | 379766.306 | 98.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.1388285 | 30.98910 | 249943.968 | 99.35 |
|
||
| ^3Au | 2 | 1.1661731 | 31.73318 | 255945.402 | 99.19 |
|
||
| ^3Au | 3 | 1.6984100 | 46.21609 | 372757.904 | 99.53 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -103.5155389129
|
||
2 ^1Ag -103.4273799617
|
||
3 ^1Ag -103.3318605118
|
||
1 ^3Ag -103.6395890312
|
||
2 ^3Ag -103.4688787750
|
||
3 ^3Ag -103.3877786732
|
||
1 ^1B3u -103.6303524726
|
||
2 ^1B3u -103.5829499064
|
||
3 ^1B3u -102.9578863631
|
||
1 ^3B3u -103.7330309039
|
||
2 ^3B3u -103.6033469781
|
||
3 ^3B3u -102.9814117262
|
||
1 ^1B2u -103.6303524724
|
||
2 ^1B2u -103.5829499063
|
||
3 ^1B2u -102.9578863635
|
||
1 ^3B2u -103.7330309037
|
||
2 ^3B2u -103.6033469779
|
||
3 ^3B2u -102.9814117263
|
||
1 ^1B1g -103.0921013165
|
||
2 ^1B1g -103.0837694166
|
||
3 ^1B1g -102.6576838316
|
||
1 ^3B1g -103.1079855505
|
||
2 ^3B1g -103.0817472871
|
||
3 ^3B1g -102.6683904385
|
||
1 ^1B1u -103.5568973070
|
||
2 ^1B1u -103.4421920671
|
||
3 ^1B1u -103.3351586230
|
||
1 ^3B1u -103.6360320258
|
||
2 ^3B1u -103.4659878034
|
||
3 ^3B1u -103.3814065961
|
||
1 ^1B2g -103.6826500776
|
||
2 ^1B2g -103.5835478785
|
||
3 ^1B2g -103.0273857750
|
||
1 ^3B2g -103.7328799384
|
||
2 ^3B2g -103.5932310303
|
||
3 ^3B2g -103.0430932678
|
||
1 ^1B3g -103.6826500773
|
||
2 ^1B3g -103.5835478784
|
||
3 ^1B3g -103.0273857756
|
||
1 ^3B3g -103.7328799381
|
||
2 ^3B3g -103.5932310301
|
||
3 ^3B3g -103.0430932682
|
||
1 ^1Au -103.1864122228
|
||
2 ^1Au -103.1861469135
|
||
3 ^1Au -102.6223241351
|
||
1 ^3Au -103.2138382338
|
||
2 ^3Au -103.1864936880
|
||
3 ^3Au -102.6542567659
|
||
|
||
|
||
Total SCF energy: -104.1632716507
|
||
Total RSTAR energy: -104.3526667584
|
||
Total CCSD energy: -104.3683412063
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8319891 | 22.63958 | 182600.500 | 96.53 |
|
||
| ^1Ag | 2 | 0.9183806 | 24.99041 | 201561.246 | 95.95 |
|
||
| ^1Ag | 3 | 1.0118758 | 27.53454 | 222081.077 | 96.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7119933 | 19.37432 | 156264.462 | 99.54 |
|
||
| ^3Ag | 2 | 0.8809340 | 23.97143 | 193342.668 | 98.63 |
|
||
| ^3Ag | 3 | 0.9567919 | 26.03563 | 209991.547 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7183630 | 19.54765 | 157662.445 | 96.73 |
|
||
| ^1B3u | 2 | 0.7607337 | 20.70062 | 166961.750 | 96.19 |
|
||
| ^1B3u | 3 | 1.3813020 | 37.58714 | 303160.746 | 92.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6179349 | 16.81486 | 135621.034 | 99.36 |
|
||
| ^3B3u | 2 | 0.7417623 | 20.18438 | 162798.000 | 98.94 |
|
||
| ^3B3u | 3 | 1.3597422 | 37.00047 | 298428.921 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7183630 | 19.54765 | 157662.445 | 96.73 |
|
||
| ^1B2u | 2 | 0.7607337 | 20.70062 | 166961.750 | 96.19 |
|
||
| ^1B2u | 3 | 1.3813020 | 37.58714 | 303160.746 | 92.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6179349 | 16.81486 | 135621.034 | 99.36 |
|
||
| ^3B2u | 2 | 0.7417623 | 20.18438 | 162798.000 | 98.94 |
|
||
| ^3B2u | 3 | 1.3597422 | 37.00047 | 298428.922 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.2501004 | 34.01696 | 274365.313 | 96.40 |
|
||
| ^1B1g | 2 | 1.2565870 | 34.19347 | 275788.958 | 96.24 |
|
||
| ^1B1g | 3 | 1.3686817 | 37.24372 | 300390.914 | 0.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.2339091 | 33.57637 | 270811.735 | 98.91 |
|
||
| ^3B1g | 2 | 1.2586355 | 34.24921 | 276238.556 | 98.79 |
|
||
| ^3B1g | 3 | 1.3383508 | 36.41838 | 293734.056 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7887702 | 21.46353 | 173115.058 | 95.34 |
|
||
| ^1B1u | 2 | 0.9076999 | 24.69977 | 199217.089 | 95.94 |
|
||
| ^1B1u | 3 | 1.0104154 | 27.49480 | 221760.545 | 95.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7146208 | 19.44582 | 156841.143 | 99.41 |
|
||
| ^3B1u | 2 | 0.8844046 | 24.06587 | 194104.361 | 98.65 |
|
||
| ^3B1u | 3 | 0.9659904 | 26.28594 | 212010.380 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6652989 | 18.10370 | 146016.221 | 96.37 |
|
||
| ^1B2g | 2 | 0.7641330 | 20.79312 | 167707.806 | 96.90 |
|
||
| ^1B2g | 3 | 1.3164690 | 35.82294 | 288931.547 | 94.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6166361 | 16.77952 | 135335.971 | 99.17 |
|
||
| ^3B2g | 2 | 0.7551816 | 20.54954 | 165743.196 | 99.18 |
|
||
| ^3B2g | 3 | 1.3026199 | 35.44609 | 285892.024 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6652989 | 18.10370 | 146016.221 | 96.37 |
|
||
| ^1B3g | 2 | 0.7641330 | 20.79312 | 167707.806 | 96.90 |
|
||
| ^1B3g | 3 | 1.3164690 | 35.82294 | 288931.547 | 94.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6166361 | 16.77952 | 135335.971 | 99.17 |
|
||
| ^3B3g | 2 | 0.7551816 | 20.54954 | 165743.196 | 99.18 |
|
||
| ^3B3g | 3 | 1.3026199 | 35.44609 | 285892.025 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.1585085 | 31.52462 | 254263.220 | 96.00 |
|
||
| ^1Au | 2 | 1.1623171 | 31.62826 | 255099.105 | 97.20 |
|
||
| ^1Au | 3 | 1.4269173 | 38.82839 | 313172.136 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.1353437 | 30.89427 | 249179.148 | 99.18 |
|
||
| ^3Au | 2 | 1.1573487 | 31.49306 | 254008.678 | 98.69 |
|
||
| ^3Au | 3 | 1.3561961 | 36.90397 | 297650.626 | 2.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -103.5363521031
|
||
2 ^1Ag -103.4499605868
|
||
3 ^1Ag -103.3564653579
|
||
1 ^3Ag -103.6563479209
|
||
2 ^3Ag -103.4874071832
|
||
3 ^3Ag -103.4115493110
|
||
1 ^1B3u -103.6499782420
|
||
2 ^1B3u -103.6076074935
|
||
3 ^1B3u -102.9870392005
|
||
1 ^3B3u -103.7504063046
|
||
2 ^3B3u -103.6265789334
|
||
3 ^3B3u -103.0085989783
|
||
1 ^1B2u -103.6499782419
|
||
2 ^1B2u -103.6076074933
|
||
3 ^1B2u -102.9870392004
|
||
1 ^3B2u -103.7504063045
|
||
2 ^3B2u -103.6265789332
|
||
3 ^3B2u -103.0085989782
|
||
1 ^1B1g -103.1182408491
|
||
2 ^1B1g -103.1117542413
|
||
3 ^1B1g -102.9996594828
|
||
1 ^3B1g -103.1344321383
|
||
2 ^3B1g -103.1097057239
|
||
3 ^3B1g -103.0299903595
|
||
1 ^1B1u -103.5795709594
|
||
2 ^1B1u -103.4606413533
|
||
3 ^1B1u -103.3579258088
|
||
1 ^3B1u -103.6537203701
|
||
2 ^3B1u -103.4839366551
|
||
3 ^3B1u -103.4023508273
|
||
1 ^1B2g -103.7030423450
|
||
2 ^1B2g -103.6042082091
|
||
3 ^1B2g -103.0518722004
|
||
1 ^3B2g -103.7517051439
|
||
2 ^3B2g -103.6131596307
|
||
3 ^3B2g -103.0657212845
|
||
1 ^1B3g -103.7030423450
|
||
2 ^1B3g -103.6042082090
|
||
3 ^1B3g -103.0518722002
|
||
1 ^3B3g -103.7517051439
|
||
2 ^3B3g -103.6131596306
|
||
3 ^3B3g -103.0657212844
|
||
1 ^1Au -103.2098327210
|
||
2 ^1Au -103.2060241523
|
||
3 ^1Au -102.9414239481
|
||
1 ^3Au -103.2329974576
|
||
2 ^3Au -103.2109925028
|
||
3 ^3Au -103.0121451544
|
||
|
||
|
||
Total SCF energy: -104.1632716507
|
||
Total RSTAR energy: -104.3683412063
|
||
Total CC3 energy: -104.3716400218
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8328999 | 22.66436 | 182800.407 | 96.10 |
|
||
| ^1Ag | 2 | 0.9185477 | 24.99496 | 201597.927 | 95.30 |
|
||
| ^1Ag | 3 | 1.0121253 | 27.54133 | 222135.830 | 95.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7137147 | 19.42117 | 156642.273 | 99.49 |
|
||
| ^3Ag | 2 | 0.8818215 | 23.99558 | 193537.446 | 98.37 |
|
||
| ^3Ag | 3 | 0.9578486 | 26.06439 | 210223.461 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7195597 | 19.58021 | 157925.089 | 96.36 |
|
||
| ^1B3u | 2 | 0.7620355 | 20.73604 | 167247.467 | 95.68 |
|
||
| ^1B3u | 3 | 1.3767372 | 37.46292 | 302158.879 | 79.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6195898 | 16.85990 | 135984.241 | 99.30 |
|
||
| ^3B3u | 2 | 0.7431501 | 20.22214 | 163102.600 | 98.78 |
|
||
| ^3B3u | 3 | 1.3563159 | 36.90723 | 297676.931 | 96.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7195597 | 19.58021 | 157925.089 | 96.36 |
|
||
| ^1B2u | 2 | 0.7620355 | 20.73604 | 167247.467 | 95.68 |
|
||
| ^1B2u | 3 | 1.3767372 | 37.46292 | 302158.879 | 79.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6195898 | 16.85990 | 135984.241 | 99.30 |
|
||
| ^3B2u | 2 | 0.7431501 | 20.22214 | 163102.600 | 98.78 |
|
||
| ^3B2u | 3 | 1.3563159 | 36.90723 | 297676.931 | 96.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.2504297 | 34.02592 | 274437.602 | 95.65 |
|
||
| ^1B1g | 2 | 1.2570136 | 34.20508 | 275882.592 | 95.42 |
|
||
| ^1B1g | 3 | 1.2953703 | 35.24882 | 284300.915 | 0.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.2345847 | 33.59476 | 270960.027 | 98.67 |
|
||
| ^3B1g | 2 | 1.2588147 | 34.25409 | 276277.891 | 98.41 |
|
||
| ^3B1g | 3 | 1.2658988 | 34.44686 | 277832.677 | 1.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7888916 | 21.46683 | 173141.682 | 94.72 |
|
||
| ^1B1u | 2 | 0.9081234 | 24.71129 | 199310.041 | 95.29 |
|
||
| ^1B1u | 3 | 1.0107624 | 27.50425 | 221836.714 | 95.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7161210 | 19.48664 | 157170.383 | 99.32 |
|
||
| ^3B1u | 2 | 0.8853104 | 24.09052 | 194303.178 | 98.41 |
|
||
| ^3B1u | 3 | 0.9672005 | 26.31886 | 212275.964 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6666670 | 18.14093 | 146316.489 | 95.88 |
|
||
| ^1B2g | 2 | 0.7651942 | 20.82199 | 167940.707 | 96.55 |
|
||
| ^1B2g | 3 | 1.3155311 | 35.79742 | 288725.690 | 93.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6181905 | 16.82182 | 135677.120 | 99.05 |
|
||
| ^3B2g | 2 | 0.7562948 | 20.57983 | 165987.531 | 99.09 |
|
||
| ^3B2g | 3 | 1.3021590 | 35.43355 | 285790.870 | 97.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6666670 | 18.14093 | 146316.489 | 95.88 |
|
||
| ^1B3g | 2 | 0.7651942 | 20.82199 | 167940.707 | 96.55 |
|
||
| ^1B3g | 3 | 1.3155311 | 35.79742 | 288725.690 | 93.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6181905 | 16.82182 | 135677.120 | 99.05 |
|
||
| ^3B3g | 2 | 0.7562948 | 20.57983 | 165987.531 | 99.09 |
|
||
| ^3B3g | 3 | 1.3021590 | 35.43355 | 285790.870 | 97.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.1587422 | 31.53098 | 254314.516 | 94.99 |
|
||
| ^1Au | 2 | 1.1634973 | 31.66037 | 255358.141 | 96.69 |
|
||
| ^1Au | 3 | 1.3543218 | 36.85297 | 297239.280 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.1371946 | 30.94464 | 249585.371 | 99.02 |
|
||
| ^3Au | 2 | 1.1569786 | 31.48299 | 253927.443 | 98.26 |
|
||
| ^3Au | 3 | 1.2787101 | 34.79547 | 280644.434 | 1.83 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -103.5387400762
|
||
2 ^1Ag -103.4530922729
|
||
3 ^1Ag -103.3595147011
|
||
1 ^3Ag -103.6579253029
|
||
2 ^3Ag -103.4898185245
|
||
3 ^3Ag -103.4137914448
|
||
1 ^1B3u -103.6520803626
|
||
2 ^1B3u -103.6096044865
|
||
3 ^1B3u -102.9949028549
|
||
1 ^3B3u -103.7520502264
|
||
2 ^3B3u -103.6284898903
|
||
3 ^3B3u -103.0153241166
|
||
1 ^1B2u -103.6520803626
|
||
2 ^1B2u -103.6096044865
|
||
3 ^1B2u -102.9949028549
|
||
1 ^3B2u -103.7520502264
|
||
2 ^3B2u -103.6284898903
|
||
3 ^3B2u -103.0153241166
|
||
1 ^1B1g -103.1212102907
|
||
2 ^1B1g -103.1146264286
|
||
3 ^1B1g -103.0762697271
|
||
1 ^3B1g -103.1370552853
|
||
2 ^3B1g -103.1128253145
|
||
3 ^3B1g -103.1057411901
|
||
1 ^1B1u -103.5827484650
|
||
2 ^1B1u -103.4635166470
|
||
3 ^1B1u -103.3608775729
|
||
1 ^3B1u -103.6555190565
|
||
2 ^3B1u -103.4863295933
|
||
3 ^3B1u -103.4044395527
|
||
1 ^1B2g -103.7049730378
|
||
2 ^1B2g -103.6064458506
|
||
3 ^1B2g -103.0561089695
|
||
1 ^3B2g -103.7534495696
|
||
2 ^3B2g -103.6153451742
|
||
3 ^3B2g -103.0694809956
|
||
1 ^1B3g -103.7049730378
|
||
2 ^1B3g -103.6064458506
|
||
3 ^1B3g -103.0561089695
|
||
1 ^3B3g -103.7534495696
|
||
2 ^3B3g -103.6153451742
|
||
3 ^3B3g -103.0694809956
|
||
1 ^1Au -103.2128978183
|
||
2 ^1Au -103.2081427118
|
||
3 ^1Au -103.0173182014
|
||
1 ^3Au -103.2344453863
|
||
2 ^3Au -103.2146614496
|
||
3 ^3Au -103.0929298835
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1054.140 200.900
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:02:42 2019
|
||
Host name : nazare024.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 17 minutes 34 seconds
|
||
Total wall time used in DALTON: 3 minutes 21 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:02:42 2019
|
||
Host name : nazare024.cluster
|