16134 lines
677 KiB
Plaintext
16134 lines
677 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 11:35:05 2019
|
||
Host name : nazare078.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-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-pVTZ
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=1 Charge=0 Cartesian
|
||
Charge=9.0 Atoms=2
|
||
F 0.0000000 0.0000000000 0.000
|
||
F 0.00000000 0.0000000000 1.700
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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: 9.00000
|
||
Number of symmetry independent centers: 2
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 9 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
||
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
|
||
----------------------------
|
||
9 : 0.00000000 0.00000000 0.85000000 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
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
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
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.899601 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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: F _2 F _1 0.899601
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.687537 0.000000 1.000000 0.000000
|
||
IC 7.687537 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 65740.04 MHz ( 2.192852 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 47.647058823529 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
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: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.30 seconds
|
||
Total CPU time used in HERMIT: 0.32 seconds
|
||
Total wall time used in HERMIT: 0.09 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
|
||
-26.425206 -2.147688 -0.704411
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.907639
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.907639
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.417360 -1.310324 -0.365411
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.552361
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.552361
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:35:05 2019
|
||
Host name : nazare078.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 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 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 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 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -197.618221922 4.63D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.981226
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.189784326 1.10D+00 -5.72D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.975273
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.229433491 3.08D-01 -3.96D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.985281
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.232899495 6.14D-02 -3.47D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.982110
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.233088757 6.25D-03 -1.89D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.982653
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.233090564 6.23D-04 -1.81D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.982599
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.233090583 7.33D-05 -1.90D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.982603
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.233090583 5.19D-06 -3.28D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.982603
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.233090583 5.85D-07 -1.62D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.233090582943 5.85D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.37335671 -2.36310920 -0.97849277 0.69089089 0.82682172
|
||
1.86171042 2.76033538 3.40823596 4.67603376 6.56530504
|
||
7.81996248 8.68796548 9.16198269 11.58485624 14.09922961
|
||
22.04967828
|
||
|
||
2 B3u -1.07573970 0.76387824 2.18988742 3.76015031 6.79106245
|
||
6.95673192 8.81157389 9.50793922
|
||
|
||
3 B2u -1.07573970 0.76387824 2.18988742 3.76015031 6.79106245
|
||
6.95673192 8.81157389 9.50793922
|
||
|
||
4 B1g 1.86171042 6.56530504 8.68796548
|
||
|
||
5 B1u -26.37094428 -1.29646290 0.58103719 1.20301340 1.47130538
|
||
2.59111451 3.12487864 3.75162798 7.67768102 7.92406622
|
||
8.72901711 9.03735759 10.85548621 15.13761203 22.19223946
|
||
27.44395281
|
||
|
||
6 B2g -0.45833756 0.97233748 3.29417601 4.52069197 7.61567830
|
||
8.70718051 9.62916952 11.18520131
|
||
|
||
7 B3g -0.45833756 0.97233748 3.29417601 4.52069197 7.61567830
|
||
8.70718051 9.62916952 11.18520131
|
||
|
||
8 Au 2.59111451 8.72901711 9.03735759
|
||
|
||
E(LUMO) : 0.58103719 au (symmetry 5)
|
||
- E(HOMO) : -0.45833756 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 1.03937476 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.137 0.027
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.233090582943
|
||
@ Nuclear repulsion: 47.647058823529
|
||
@ Electronic energy: -245.880149406473
|
||
|
||
@ Final gradient norm: 0.000000585060
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:35:05 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7034 -0.0195 0.0107 0.0413 0.0325 -0.0000 -0.2374
|
||
2 F :s -0.0105 0.5938 0.2915 -0.1688 0.0770 -0.0000 -1.1555
|
||
3 F :s 0.0049 -0.0042 -0.0164 -0.5101 0.0150 0.0000 0.6409
|
||
4 F :s 0.0008 -0.1181 0.1840 1.9375 0.1946 -0.0000 -0.9125
|
||
5 F :pz -0.0065 -0.3384 0.6741 -0.1501 -0.0809 0.0000 0.4752
|
||
6 F :pz 0.0041 0.0546 -0.0358 -0.0909 -0.7196 -0.0000 -1.1569
|
||
7 F :pz 0.0022 0.0949 -0.0936 -0.0371 1.2610 0.0000 0.6677
|
||
8 F :dxx 0.0007 -0.0032 0.0027 -0.0487 -0.0092 -0.0010 0.0820
|
||
9 F :dyy 0.0007 -0.0032 0.0027 -0.0487 -0.0092 0.0010 0.0820
|
||
10 F :dzz 0.0011 0.0130 -0.0142 -0.0587 0.0218 0.0000 0.0785
|
||
11 F :dxx 0.0016 -0.0069 -0.0031 -0.3663 0.0234 0.3105 0.7136
|
||
12 F :dyy 0.0016 -0.0069 -0.0031 -0.3663 0.0234 -0.3105 0.7136
|
||
13 F :dzz 0.0011 0.0137 -0.0266 -0.3865 0.0042 0.0000 0.0887
|
||
14 F :fxxz -0.0001 0.0005 -0.0025 -0.0014 0.0529 -0.0070 0.0674
|
||
15 F :fyyz -0.0001 0.0005 -0.0025 -0.0014 0.0529 0.0070 0.0674
|
||
16 F :fzzz 0.0000 -0.0059 0.0039 0.0086 0.0488 -0.0000 0.0796
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s 0.6288 0.2935 -0.0000 -0.2193 0.0000 -0.1320
|
||
2 F :s 2.7752 1.1915 -0.0000 -0.9463 0.0000 -0.3988
|
||
3 F :s -0.6883 0.0407 0.0000 0.3266 -0.0000 0.3469
|
||
4 F :s 0.1769 -0.6198 -0.0000 -0.0916 0.0000 -0.0925
|
||
5 F :pz 0.9868 -2.1346 0.0000 0.7511 -0.0000 -0.0273
|
||
6 F :pz -1.7560 3.3482 0.0000 -0.8041 -0.0000 3.5301
|
||
7 F :pz 0.1923 0.4211 -0.0000 0.0455 -0.0000 -0.5284
|
||
8 F :dxx -0.1075 -0.0243 -0.0404 -0.1264 0.4056 0.0898
|
||
9 F :dyy -0.1075 -0.0243 0.0404 -0.1264 -0.4056 0.0898
|
||
10 F :dzz -0.0974 -0.0259 0.0000 0.4538 -0.0000 -0.0907
|
||
11 F :dxx -0.4561 0.1008 0.0734 0.3336 -0.1755 0.0841
|
||
12 F :dyy -0.4561 0.1008 -0.0734 0.3336 0.1755 0.0841
|
||
13 F :dzz -0.8181 -0.4421 0.0000 -0.0448 -0.0000 0.0178
|
||
14 F :fxxz 0.1175 -0.1946 0.3142 0.1300 0.0301 -0.5884
|
||
15 F :fyyz 0.1175 -0.1946 -0.3142 0.1300 -0.0301 -0.5884
|
||
16 F :fzzz 0.1185 -0.2997 -0.0000 -0.0357 0.0000 -0.5612
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6774 -0.1618 0.1699 -2.4331 -0.3309 0.0000 0.0188
|
||
2 F :px -0.0054 -0.8357 0.2537 3.9546 -0.1785 -0.0000 3.1329
|
||
3 F :px -0.0835 0.8215 -0.1451 0.2526 0.1776 0.0000 -0.3844
|
||
4 F :dxz -0.0160 0.0107 0.0161 0.0209 -0.3700 -0.0000 -0.1323
|
||
5 F :dxz -0.0302 0.0380 0.6160 0.0786 0.2465 0.0000 0.0813
|
||
6 F :fxxx -0.0009 0.0599 -0.0139 -0.2874 -0.0138 -0.1400 -0.5560
|
||
7 F :fxyy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 0.4201 -0.5560
|
||
8 F :fxzz 0.0068 0.0558 -0.0056 -0.3099 0.3749 0.0000 -0.4408
|
||
|
||
Orbital 8
|
||
1 F :px -0.1076
|
||
2 F :px 0.2066
|
||
3 F :px 0.0364
|
||
4 F :dxz 0.7534
|
||
5 F :dxz -0.3808
|
||
6 F :fxxx -0.1136
|
||
7 F :fxyy -0.1136
|
||
8 F :fxzz 0.2148
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6774 -0.1618 0.1699 -2.4331 -0.3309 0.0000 0.0188
|
||
2 F :py -0.0054 -0.8357 0.2537 3.9546 -0.1785 -0.0000 3.1329
|
||
3 F :py -0.0835 0.8215 -0.1451 0.2526 0.1776 -0.0000 -0.3844
|
||
4 F :dyz -0.0160 0.0107 0.0161 0.0209 -0.3700 0.0000 -0.1323
|
||
5 F :dyz -0.0302 0.0380 0.6160 0.0786 0.2465 -0.0000 0.0813
|
||
6 F :fxxy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 0.4201 -0.5560
|
||
7 F :fyyy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 -0.1400 -0.5560
|
||
8 F :fyzz 0.0068 0.0558 -0.0056 -0.3099 0.3749 0.0000 -0.4408
|
||
|
||
Orbital 8
|
||
1 F :py -0.1076
|
||
2 F :py 0.2066
|
||
3 F :py 0.0364
|
||
4 F :dyz 0.7534
|
||
5 F :dyz -0.3808
|
||
6 F :fxxy -0.1136
|
||
7 F :fyyy -0.1136
|
||
8 F :fyzz 0.2148
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0019 -0.0809 0.8112
|
||
2 F :dxy 0.6209 0.1469 -0.3511
|
||
3 F :fxyz -0.0141 0.6285 0.0602
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7025 0.0044 -0.0361 0.0364 0.0465 -0.0000 0.1280
|
||
2 F :s -0.0143 0.6812 -0.4346 -0.0234 0.5912 -0.0000 0.3080
|
||
3 F :s 0.0048 -0.0003 0.0592 0.4641 0.8645 -0.0000 0.7894
|
||
4 F :s -0.0016 0.1088 -4.2771 -4.5368 -11.6118 0.0000 -0.7471
|
||
5 F :pz -0.0061 0.2701 0.0882 0.7003 -0.5123 -0.0000 -1.0955
|
||
6 F :pz 0.0094 -0.0281 0.1575 0.3016 0.6279 0.0000 -0.7408
|
||
7 F :pz 0.0034 -0.0585 2.6123 0.8208 4.1379 -0.0000 -0.2266
|
||
8 F :dxx 0.0008 0.0021 0.0012 0.0332 0.0747 -0.0028 0.0648
|
||
9 F :dyy 0.0008 0.0021 0.0012 0.0332 0.0747 0.0028 0.0648
|
||
10 F :dzz 0.0010 -0.0030 0.0096 0.0437 0.0492 -0.0000 0.0565
|
||
11 F :dxx 0.0017 0.0057 0.0797 0.3042 0.7279 0.4214 0.3600
|
||
12 F :dyy 0.0017 0.0057 0.0797 0.3042 0.7279 -0.4214 0.3600
|
||
13 F :dzz 0.0001 -0.0073 -0.1200 0.4725 0.2656 -0.0000 1.5179
|
||
14 F :fxxz -0.0002 0.0003 0.0048 -0.0230 -0.0326 0.0001 -0.0462
|
||
15 F :fyyz -0.0002 0.0003 0.0048 -0.0230 -0.0326 -0.0001 -0.0462
|
||
16 F :fzzz -0.0003 0.0018 0.0254 -0.0238 0.0303 -0.0000 -0.0960
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.4407 -0.1714 -0.1350 0.0000 0.0000
|
||
2 F :s 2.2331 -0.7831 -0.6446 0.0000 -0.0000
|
||
3 F :s -1.3259 -1.0462 0.1642 0.0000 0.0000
|
||
4 F :s 8.0062 0.3669 -1.3753 -0.0000 -0.0000
|
||
5 F :pz -0.3997 -2.1358 0.9728 0.0000 0.0000
|
||
6 F :pz 0.3983 4.7748 -2.3516 -0.0000 -0.0000
|
||
7 F :pz -2.3456 1.0991 0.4251 -0.0000 0.0000
|
||
8 F :dxx -0.1379 -0.1156 -0.0826 0.2808 0.3066
|
||
9 F :dyy -0.1379 -0.1156 -0.0826 -0.2808 -0.3066
|
||
10 F :dzz -0.1243 0.0062 0.0890 -0.0000 0.0000
|
||
11 F :dxx -1.2845 -0.3622 0.3125 -0.0833 -0.2722
|
||
12 F :dyy -1.2845 -0.3622 0.3125 0.0833 0.2722
|
||
13 F :dzz -0.7709 -1.7005 -0.1437 0.0000 0.0000
|
||
14 F :fxxz -0.0296 0.0969 0.0408 -0.3057 0.3107
|
||
15 F :fyyz -0.0296 0.0969 0.0408 0.3057 -0.3107
|
||
16 F :fzzz -0.0378 0.0196 0.5530 0.0000 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7750 -0.2392 -0.8690 2.5134 -0.0000 -0.1757 -0.6521
|
||
2 F :px 0.0122 -0.8354 0.8542 -4.7589 0.0000 -1.3906 4.5675
|
||
3 F :px 0.1337 1.6685 -0.6111 -0.2242 -0.0000 0.6818 -0.1786
|
||
4 F :dxz 0.0035 0.0140 -0.0194 -0.0135 -0.0000 0.6021 0.4678
|
||
5 F :dxz 0.0021 -0.0704 1.2992 0.8599 0.0000 -0.8859 -1.0390
|
||
6 F :fxxx 0.0009 0.0553 -0.0748 0.2989 -0.1491 0.2590 -0.6092
|
||
7 F :fxyy 0.0009 0.0553 -0.0748 0.2989 0.4473 0.2590 -0.6092
|
||
8 F :fxzz 0.0010 0.0657 -0.1274 0.3327 -0.0000 0.5526 -0.3137
|
||
|
||
Orbital 8
|
||
1 F :px 0.7064
|
||
2 F :px -1.7304
|
||
3 F :px -0.3227
|
||
4 F :dxz 0.3927
|
||
5 F :dxz 1.0699
|
||
6 F :fxxx 0.2102
|
||
7 F :fxyy 0.2102
|
||
8 F :fxzz -0.7182
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7750 -0.2392 -0.8690 2.5134 0.0000 -0.1757 -0.6521
|
||
2 F :py 0.0122 -0.8354 0.8542 -4.7589 0.0000 -1.3906 4.5675
|
||
3 F :py 0.1337 1.6685 -0.6111 -0.2242 -0.0000 0.6818 -0.1786
|
||
4 F :dyz 0.0035 0.0140 -0.0194 -0.0135 0.0000 0.6021 0.4678
|
||
5 F :dyz 0.0021 -0.0704 1.2992 0.8599 -0.0000 -0.8859 -1.0390
|
||
6 F :fxxy 0.0009 0.0553 -0.0748 0.2989 0.4473 0.2590 -0.6092
|
||
7 F :fyyy 0.0009 0.0553 -0.0748 0.2989 -0.1491 0.2590 -0.6092
|
||
8 F :fyzz 0.0010 0.0657 -0.1274 0.3327 -0.0000 0.5526 -0.3137
|
||
|
||
Orbital 8
|
||
1 F :py 0.7064
|
||
2 F :py -1.7304
|
||
3 F :py -0.3227
|
||
4 F :dyz 0.3927
|
||
5 F :dyz 1.0699
|
||
6 F :fxxy 0.2102
|
||
7 F :fyyy 0.2102
|
||
8 F :fyzz -0.7182
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0055 -0.5616 -0.6131
|
||
2 F :dxy 0.8429 0.1666 0.5445
|
||
3 F :fxyz 0.0002 0.6115 -0.6214
|
||
|
||
Total CPU time used in SIRIUS : 0.18 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:35:05 2019
|
||
Host name : nazare078.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3734
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3709
|
||
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 : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -198.7098286736591604
|
||
Iter. 1: Coupled cluster CC2 energy : -198.7097970899338009
|
||
Iter. 2: Coupled cluster CC2 energy : -198.7116869350304853
|
||
Iter. 3: Coupled cluster CC2 energy : -198.7118250641505313
|
||
Iter. 4: Coupled cluster CC2 energy : -198.7117981406707941
|
||
Iter. 5: Coupled cluster CC2 energy : -198.7117977580149670
|
||
Iter. 6: Coupled cluster CC2 energy : -198.7117980320724371
|
||
Iter. 7: Coupled cluster CC2 energy : -198.7117980667984796
|
||
Iter. 8: Coupled cluster CC2 energy : -198.7117980634714627
|
||
|
||
CC2 energy converged to within 0.10D-07 is -198.711798063471
|
||
Final 2-norm of the CC vector function: 3.82594326D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.2330905829
|
||
|
||
Total MP2 energy: -198.7098286737
|
||
|
||
Total CC2 energy: -198.7117980635
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9885923724 26.9009668727
|
||
2 1.0826893351 29.4614754771
|
||
3 1.2280123220 33.4159151091
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.723205691061793
|
||
@@ 1 2 -197.629108728383869
|
||
@@ 1 3 -197.483785741449282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7820 %
|
||
|
||
Double Excitation Contribution : 2.2180 %
|
||
|
||
||T1||/||T2|| : 6.6397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.695761 |
|
||
| 7 7 | 1 1 | 62 | | 0.695761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.029930 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.029930 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.039964 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.039964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.197770
|
||
|
||
Printed all double excitations greater than 0.029786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0442 %
|
||
|
||
Double Excitation Contribution : 2.9558 %
|
||
|
||
||T1||/||T2|| : 5.7299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.659348 |
|
||
| 7 7 | 1 1 | 62 | | 0.659348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.040495 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.065834 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.040495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9365
|
||
|
||
Printed all single excitations greater than 0.197022
|
||
|
||
Printed all double excitations greater than 0.034385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0970 %
|
||
|
||
Double Excitation Contribution : 2.9030 %
|
||
|
||
||T1||/||T2|| : 5.7834
|
||
|
||
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 | 14 | | 0.950998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.034660 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.046696 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.046696 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | 0.043102 |
|
||
| 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.034628 |
|
||
| 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.034628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.197076
|
||
|
||
Printed all double excitations greater than 0.034076
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9228180071 25.1111553462
|
||
2 0.9613870515 26.1606724315
|
||
3 1.1637951120 31.6684759342
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.788980056404029
|
||
@@ 1 2 -197.750411012019839
|
||
@@ 1 3 -197.548002951475240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3010 % / 0.3388 %
|
||
|
||
||T1||/||T2|| : 12.4620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.676004 |
|
||
| 7 7 | 1 1 | 62 | | 0.676004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.026720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.199359
|
||
|
||
|
||
Printed all double excitations greater than 0.015997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2382 % / 0.5490 %
|
||
|
||
||T1||/||T2|| : 11.2265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.696052 |
|
||
| 7 7 | 1 1 | 62 | | -0.696052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.031877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199211
|
||
|
||
|
||
Printed all double excitations greater than 0.017745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3142 % / 0.6388 %
|
||
|
||
||T1||/||T2|| : 10.1945
|
||
|
||
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 | 14 | | 0.954925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022840 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022840 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.026718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.019525
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6236206153 16.9695801638
|
||
2 1.0349943458 28.1636287993
|
||
3 1.2534634419 34.1084753107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.088177448185036
|
||
@@ 2 2 -197.676803717648852
|
||
@@ 2 3 -197.458334621569350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9995 %
|
||
|
||
Double Excitation Contribution : 3.0005 %
|
||
|
||
||T1||/||T2|| : 5.6858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.975437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.039406 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.045636 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.061399 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.038099 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.053874 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | 0.035068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
Printed all double excitations greater than 0.034644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8141 %
|
||
|
||
Double Excitation Contribution : 2.1859 %
|
||
|
||
||T1||/||T2|| : 6.6893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.944821 |
|
||
| 5 6 | 3 1 | 40 | | -0.236862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.034975 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | 0.030014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.197802
|
||
|
||
Printed all double excitations greater than 0.029570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8822 %
|
||
|
||
Double Excitation Contribution : 4.1178 %
|
||
|
||
||T1||/||T2|| : 4.8254
|
||
|
||
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 | 15 | | -0.961967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | 0.053471 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.054923 |
|
||
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.047140 |
|
||
| 6 1 1 5 | 5 8 1 1 | 5 50 | 8321 | 0.042792 |
|
||
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | 0.041574 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.056047 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.056560 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.045164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.195839
|
||
|
||
Printed all double excitations greater than 0.040585
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5915350448 16.0964873767
|
||
2 0.9796374652 26.6572914520
|
||
3 1.2152445632 33.0684867171
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.120263018707107
|
||
@@ 2 2 -197.732160598272316
|
||
@@ 2 3 -197.496553500316054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0150 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3179 % / 0.6671 %
|
||
|
||
||T1||/||T2|| : 10.0261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.973320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.029971 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.024156 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.025629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.019850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2227 % / 0.5018 %
|
||
|
||
||T1||/||T2|| : 11.7060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.939005 |
|
||
| 5 6 | 3 1 | 40 | | -0.244952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.003661 |
|
||
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.008321 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.004925 |
|
||
| 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.006615 |
|
||
| 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | 0.004454 |
|
||
| 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | 0.006451 |
|
||
| 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004454 |
|
||
| 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006451 |
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.007120 |
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.011146 |
|
||
| 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.009174 |
|
||
| 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.010640 |
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.005674 |
|
||
| 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.005051 |
|
||
| 2 5 1 5 | 2 9 2 1 | 9 49 | (+) 2601 | -0.004615 |
|
||
| 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | -0.005581 |
|
||
| 2 5 1 5 | 6 9 2 1 | 13 49 | (+) 2605 | 0.003740 |
|
||
| 2 5 1 5 | 7 11 1 1 | 7 51 | (-) 2707 | 0.003797 |
|
||
| 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | -0.005061 |
|
||
| 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | 0.007590 |
|
||
| 2 5 1 5 | 1 12 2 1 | 8 52 | (+) 2762 | 0.003643 |
|
||
| 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | 0.006377 |
|
||
| 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | -0.005286 |
|
||
| 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.005466 |
|
||
| 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | -0.005113 |
|
||
| 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005580 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.007605 |
|
||
| 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.005715 |
|
||
| 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | 0.005983 |
|
||
| 1 5 2 5 | 5 9 1 1 | 19 49 | (+) 2611 | 0.007476 |
|
||
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.010109 |
|
||
| 1 5 2 5 | 7 9 1 1 | 21 49 | (+) 2613 | 0.005114 |
|
||
| 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | 0.004015 |
|
||
| 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | -0.005518 |
|
||
| 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | 0.004184 |
|
||
| 1 5 2 5 | 9 13 1 1 | 23 53 | (+) 2831 | 0.003553 |
|
||
| 6 5 5 5 | 3 7 1 1 | 33 47 | (+) 2517 | 0.003515 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.013910 |
|
||
| 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | -0.007032 |
|
||
| 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | 0.006090 |
|
||
| 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.006118 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.004488 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.006521 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.009654 |
|
||
| 5 5 6 5 | 13 7 1 1 | 50 47 | (+) 2534 | -0.004045 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.012880 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.015844 |
|
||
| 5 5 6 5 | 4 8 1 1 | 41 48 | (-) 2579 | -0.003954 |
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.005157 |
|
||
| 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | -0.004977 |
|
||
| 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | 0.006665 |
|
||
| 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.003789 |
|
||
| 5 5 6 5 | 12 12 1 1 | 49 52 | (+) 2803 | -0.003568 |
|
||
| 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | 0.005373 |
|
||
| 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | -0.006298 |
|
||
| 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | 0.006841 |
|
||
| 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | -0.003777 |
|
||
| 8 7 7 7 | 3 4 1 1 | 54 65 | (+) 3510 | 0.003643 |
|
||
| 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.006377 |
|
||
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.008910 |
|
||
| 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.004969 |
|
||
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.007644 |
|
||
| 6 5 1 1 | 3 6 2 2 | 10 20 | (+) 6706 | -0.004538 |
|
||
| 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.006548 |
|
||
| 6 5 1 1 | 4 6 2 2 | 11 20 | (-) 6707 | 0.005047 |
|
||
| 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | -0.007329 |
|
||
| 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.004426 |
|
||
| 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.012537 |
|
||
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.010353 |
|
||
| 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.006344 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.004522 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.014682 |
|
||
| 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | 0.005260 |
|
||
| 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | 0.005484 |
|
||
| 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.009372 |
|
||
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.009141 |
|
||
| 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.005138 |
|
||
| 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | -0.004078 |
|
||
| 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | -0.004738 |
|
||
| 5 5 2 1 | 2 10 1 2 | 16 24 | (+) 6928 | 0.004251 |
|
||
| 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.010811 |
|
||
| 1 5 6 1 | 12 4 1 2 | 50 18 | (-) 6638 | -0.003533 |
|
||
| 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.007580 |
|
||
| 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.008839 |
|
||
| 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | 0.004507 |
|
||
| 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.009128 |
|
||
| 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004238 |
|
||
| 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.008152 |
|
||
| 6 1 1 5 | 1 10 1 1 | 1 52 | (-) 8425 | -0.003588 |
|
||
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.004185 |
|
||
| 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | 0.003523 |
|
||
| 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004182 |
|
||
| 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004231 |
|
||
| 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.004208 |
|
||
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004678 |
|
||
| 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.004119 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.009857 |
|
||
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.005128 |
|
||
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.006157 |
|
||
| 4 1 7 5 | 2 13 1 1 | 53 55 | (-) 8639 | 0.003509 |
|
||
| 6 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | -0.005361 |
|
||
| 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | 0.003623 |
|
||
| 4 2 7 6 | 3 1 1 1 | 54 56 | (-) 8694 | -0.003577 |
|
||
| 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.003523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.199274
|
||
|
||
|
||
Printed all double excitations greater than 0.003405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3804 % / 0.8348 %
|
||
|
||
||T1||/||T2|| : 9.0162
|
||
|
||
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 | 15 | | -0.892964 |
|
||
| 2 1 | 1 2 | 8 | | -0.338608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.024499 |
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.022630 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.023117 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.025423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.198781
|
||
|
||
|
||
Printed all double excitations greater than 0.022047
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6236206153 16.9695801638
|
||
2 1.0349943458 28.1636287993
|
||
3 1.2534634419 34.1084753107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.088177448185036
|
||
@@ 3 2 -197.676803717648852
|
||
@@ 3 3 -197.458334621569378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9995 %
|
||
|
||
Double Excitation Contribution : 3.0005 %
|
||
|
||
||T1||/||T2|| : 5.6858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.975437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.045636 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.053874 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.061399 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.038099 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.039406 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | 0.035068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
Printed all double excitations greater than 0.034644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8141 %
|
||
|
||
Double Excitation Contribution : 2.1859 %
|
||
|
||
||T1||/||T2|| : 6.6893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.944821 |
|
||
| 5 7 | 3 1 | 43 | | -0.236862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.034975 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | 0.030014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.197802
|
||
|
||
Printed all double excitations greater than 0.029570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8822 %
|
||
|
||
Double Excitation Contribution : 4.1178 %
|
||
|
||
||T1||/||T2|| : 4.8254
|
||
|
||
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 | 18 | | -0.961967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | 0.053471 |
|
||
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.047140 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.054923 |
|
||
| 7 1 1 5 | 3 12 1 1 | 3 54 | 8535 | 0.042792 |
|
||
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | 0.041574 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.045164 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.056047 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.056560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.195839
|
||
|
||
Printed all double excitations greater than 0.040585
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5915350448 16.0964873767
|
||
2 0.9796374652 26.6572914520
|
||
3 1.2152445632 33.0684867171
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.120263018707107
|
||
@@ 3 2 -197.732160598272316
|
||
@@ 3 3 -197.496553500316082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0150 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3179 % / 0.6671 %
|
||
|
||
||T1||/||T2|| : 10.0261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.973320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.025629 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.029971 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.024156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.019850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2227 % / 0.5018 %
|
||
|
||
||T1||/||T2|| : 11.7060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.939005 |
|
||
| 5 7 | 3 1 | 43 | | -0.244952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.008321 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004454 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006451 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.004925 |
|
||
| 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | -0.004454 |
|
||
| 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | -0.006451 |
|
||
| 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.006615 |
|
||
| 5 1 7 1 | 12 13 1 2 | 52 26 | (+) 1402 | 0.003661 |
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.007605 |
|
||
| 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.005715 |
|
||
| 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | 0.005983 |
|
||
| 3 5 1 5 | 1 13 1 1 | 1 53 | (+) 2809 | 0.003740 |
|
||
| 3 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.007476 |
|
||
| 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | 0.004015 |
|
||
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.010109 |
|
||
| 4 5 2 5 | 2 13 1 1 | 16 53 | (+) 2824 | 0.005114 |
|
||
| 1 5 3 5 | 3 8 1 1 | 20 48 | (+) 2558 | 0.003643 |
|
||
| 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.006377 |
|
||
| 1 5 3 5 | 4 11 1 1 | 21 51 | (+) 2721 | 0.003515 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.015844 |
|
||
| 1 5 3 5 | 5 12 1 1 | 22 52 | (-) 2776 | -0.003954 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.013910 |
|
||
| 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | -0.004977 |
|
||
| 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | 0.006665 |
|
||
| 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | -0.007032 |
|
||
| 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | 0.006090 |
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.004488 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.006521 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.009654 |
|
||
| 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.003789 |
|
||
| 8 5 6 5 | 1 11 1 1 | 38 51 | (+) 2738 | -0.004045 |
|
||
| 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.009174 |
|
||
| 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.010640 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.007120 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.011146 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.005674 |
|
||
| 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.005051 |
|
||
| 5 5 7 5 | 11 12 1 1 | 51 52 | (+) 2805 | -0.004615 |
|
||
| 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | -0.005581 |
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.005157 |
|
||
| 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | 0.007590 |
|
||
| 3 6 1 6 | 2 1 1 1 | 2 55 | (-) 2918 | 0.003797 |
|
||
| 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | -0.005286 |
|
||
| 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | 0.005466 |
|
||
| 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | -0.005518 |
|
||
| 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | 0.004184 |
|
||
| 3 6 1 6 | 4 3 2 1 | 11 57 | (+) 3035 | 0.003553 |
|
||
| 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | 0.006841 |
|
||
| 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | 0.006118 |
|
||
| 7 6 5 6 | 7 2 1 1 | 37 56 | (+) 3007 | -0.003568 |
|
||
| 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | 0.005373 |
|
||
| 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | -0.003777 |
|
||
| 5 6 7 6 | 10 1 1 1 | 50 55 | (+) 2966 | -0.003643 |
|
||
| 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | -0.006377 |
|
||
| 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | -0.005113 |
|
||
| 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | 0.005580 |
|
||
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.007644 |
|
||
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.008910 |
|
||
| 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.004969 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.012880 |
|
||
| 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | 0.005061 |
|
||
| 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | 0.006298 |
|
||
| 7 5 1 1 | 1 10 1 2 | 1 24 | (+) 6913 | -0.004538 |
|
||
| 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.006548 |
|
||
| 7 5 1 1 | 2 10 1 2 | 2 24 | (-) 6914 | 0.005047 |
|
||
| 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | -0.007329 |
|
||
| 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.009372 |
|
||
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.009141 |
|
||
| 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.005138 |
|
||
| 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.012537 |
|
||
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.010353 |
|
||
| 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.006344 |
|
||
| 7 5 1 1 | 7 14 1 2 | 7 28 | (+) 7135 | 0.004251 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.004522 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.014682 |
|
||
| 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | 0.005260 |
|
||
| 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | -0.004078 |
|
||
| 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | 0.005484 |
|
||
| 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.008839 |
|
||
| 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | 0.004507 |
|
||
| 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | -0.004738 |
|
||
| 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.010811 |
|
||
| 4 5 6 1 | 3 8 1 2 | 41 22 | (-) 6845 | -0.003533 |
|
||
| 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.009128 |
|
||
| 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.004426 |
|
||
| 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004238 |
|
||
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.004185 |
|
||
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.006157 |
|
||
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004678 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.009857 |
|
||
| 4 1 6 5 | 1 13 1 1 | 39 55 | (-) 8625 | -0.003588 |
|
||
| 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.003523 |
|
||
| 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.008152 |
|
||
| 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | -0.003523 |
|
||
| 7 2 1 6 | 4 5 1 1 | 4 60 | (-) 8860 | -0.005361 |
|
||
| 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.004208 |
|
||
| 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.004119 |
|
||
| 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004182 |
|
||
| 1 2 7 6 | 3 4 1 1 | 44 59 | (-) 8846 | 0.003509 |
|
||
| 1 2 7 6 | 11 5 1 1 | 52 60 | (-) 8908 | -0.003577 |
|
||
| 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.007580 |
|
||
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.005128 |
|
||
| 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004231 |
|
||
| 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | -0.003623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.199274
|
||
|
||
|
||
Printed all double excitations greater than 0.003405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3804 % / 0.8348 %
|
||
|
||
||T1||/||T2|| : 9.0162
|
||
|
||
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 | 18 | | -0.892964 |
|
||
| 3 1 | 1 2 | 8 | | -0.338608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.024499 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.022630 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.023117 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.025423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.198781
|
||
|
||
|
||
Printed all double excitations greater than 0.022047
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9844519114 26.7882991983
|
||
2 0.9885924387 26.9009686762
|
||
3 1.3343594891 36.3097687316
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.727346152035324
|
||
@@ 4 2 -197.723205624782935
|
||
@@ 4 3 -197.377438574390510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5615 %
|
||
|
||
Double Excitation Contribution : 2.4385 %
|
||
|
||
||T1||/||T2|| : 6.3252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.693861 |
|
||
| 7 6 | 1 1 | 24 | | -0.693856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.035966 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.035966 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.035966 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.035966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.197546
|
||
|
||
Printed all double excitations greater than 0.031232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3923 %
|
||
|
||
Double Excitation Contribution : 2.6077 %
|
||
|
||
||T1||/||T2|| : 6.1113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.694370 |
|
||
| 7 6 | 1 1 | 24 | | 0.694376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.041836 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.037929 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.037928 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.041835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.197375
|
||
|
||
Printed all double excitations greater than 0.032297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9321 %
|
||
|
||
Double Excitation Contribution : 4.0679 %
|
||
|
||
||T1||/||T2|| : 4.8562
|
||
|
||
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 | 14 | | 0.689922 |
|
||
| 3 2 | 1 1 | 7 | | 0.689896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | 0.040912 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.043578 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | 0.040913 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.043578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195890
|
||
|
||
Printed all double excitations greater than 0.040338
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9613875575 26.1606862012
|
||
2 0.9854731908 26.8160896227
|
||
3 1.3208834763 35.9430677714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.750410505992932
|
||
@@ 4 2 -197.726324872701326
|
||
@@ 4 3 -197.390914587127099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2382 % / 0.5489 %
|
||
|
||
||T1||/||T2|| : 11.2266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.696050 |
|
||
| 7 6 | 1 1 | 24 | | 0.696055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005223 |
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | 0.004778 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 787 | 0.003578 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005114 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.006893 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | -0.004999 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005223 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.006893 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | -0.004999 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1648 | 0.003578 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005114 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.003564 |
|
||
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | 0.004066 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004435 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005540 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.004778 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005540 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.003564 |
|
||
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | -0.004066 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004435 |
|
||
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003930 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004249 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.007137 |
|
||
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004038 |
|
||
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.004712 |
|
||
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.004712 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004038 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.007137 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008480 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.003615 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.012092 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.011356 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005156 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004839 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.008768 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | 0.004735 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.005062 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.006046 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008519 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007267 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009186 |
|
||
| 7 5 6 5 | 5 3 1 1 | 28 43 | (-) 4498 | -0.003756 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.016905 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.012459 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014968 |
|
||
| 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | -0.005036 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | 0.004765 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.003615 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.012459 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.008480 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004839 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.008768 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | 0.004735 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.005062 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | -0.004765 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.006046 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008519 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007268 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009187 |
|
||
| 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | 0.005036 |
|
||
| 8 6 5 6 | 3 2 1 1 | 23 56 | (-) 4974 | -0.003756 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014968 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.016904 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.012092 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.011356 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.005156 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006171 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006171 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.004710 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (+) 8764 | -0.003821 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | 0.005684 |
|
||
| 7 5 2 1 | 4 12 1 1 | 10 12 | (+) 8765 | 0.004276 |
|
||
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | -0.006054 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007238 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.004710 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (+) 9247 | -0.003821 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | 0.005684 |
|
||
| 7 5 2 1 | 6 11 1 2 | 12 25 | (+) 9248 | 0.004276 |
|
||
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | -0.006054 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007858 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007238 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | 0.012012 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | -0.011894 |
|
||
| 3 5 6 1 | 1 12 1 1 | 24 12 | (+) 8779 | -0.004558 |
|
||
| 3 5 6 1 | 1 12 1 1 | 24 12 | (-) 8779 | 0.004058 |
|
||
| 3 5 6 1 | 3 12 1 1 | 26 12 | (+) 8781 | -0.003563 |
|
||
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004277 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.009154 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008790 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004643 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | 0.012012 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | -0.011894 |
|
||
| 3 5 6 1 | 3 11 1 2 | 26 25 | (+) 9262 | -0.004558 |
|
||
| 3 5 6 1 | 3 11 1 2 | 26 25 | (-) 9262 | 0.004058 |
|
||
| 3 5 6 1 | 5 11 1 2 | 28 25 | (+) 9264 | -0.003562 |
|
||
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004277 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.007476 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.007401 |
|
||
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004133 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007858 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.007476 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.007401 |
|
||
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004133 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.009154 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008790 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004643 |
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.003915 |
|
||
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004449 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.003915 |
|
||
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199211
|
||
|
||
|
||
Printed all double excitations greater than 0.003549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2556 % / 0.6204 %
|
||
|
||
||T1||/||T2|| : 10.6372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.699572 |
|
||
| 7 6 | 1 1 | 24 | | -0.699569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.020110 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199122
|
||
|
||
|
||
Printed all double excitations greater than 0.018719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4237 % / 0.9604 %
|
||
|
||
||T1||/||T2|| : 8.4411
|
||
|
||
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 | 14 | | 0.695386 |
|
||
| 3 2 | 1 1 | 7 | | 0.695356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.005034 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.005823 |
|
||
| 8 2 6 1 | 2 1 1 1 | 39 1 | (-) 39 | 0.004743 |
|
||
| 8 2 6 1 | 3 1 1 1 | 40 1 | (+) 40 | -0.005279 |
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.020885 |
|
||
| 8 2 6 1 | 3 1 1 2 | 40 8 | (+) 418 | 0.006814 |
|
||
| 5 2 7 1 | 2 1 1 2 | 42 8 | (+) 420 | 0.004857 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 757 | 0.005823 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 1027 | -0.005034 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 935 | 0.005825 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 1041 | 0.007563 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 1041 | 0.005825 |
|
||
| 8 1 6 2 | 2 4 1 1 | 39 18 | (-) 957 | -0.005373 |
|
||
| 3 5 1 6 | 1 5 1 1 | 1 42 | (-) 2215 | -0.004743 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.020887 |
|
||
| 3 5 1 6 | 1 6 1 1 | 1 43 | (+) 2269 | -0.005279 |
|
||
| 3 5 1 6 | 1 6 2 1 | 8 43 | (+) 2276 | 0.006814 |
|
||
| 3 5 1 6 | 1 8 2 1 | 8 45 | (+) 2384 | 0.004857 |
|
||
| 4 5 2 6 | 1 5 1 1 | 15 42 | (-) 2229 | 0.005373 |
|
||
| 4 1 1 1 | 2 13 2 1 | 5 13 | (+) 3365 | -0.005567 |
|
||
| 4 1 1 1 | 2 13 2 1 | 5 13 | (-) 3365 | 0.008479 |
|
||
| 4 1 1 1 | 2 13 1 2 | 2 26 | (-) 3843 | -0.005840 |
|
||
| 3 1 2 1 | 1 13 1 1 | 7 13 | (-) 3367 | -0.005839 |
|
||
| 3 1 2 1 | 4 12 1 2 | 10 25 | (-) 3814 | 0.007375 |
|
||
| 3 1 2 1 | 5 12 1 2 | 11 25 | (+) 3815 | -0.007722 |
|
||
| 3 1 2 1 | 5 12 1 2 | 11 25 | (-) 3815 | 0.008862 |
|
||
| 2 1 3 1 | 2 12 1 1 | 15 12 | (-) 3338 | 0.007374 |
|
||
| 2 1 3 1 | 3 12 1 1 | 16 12 | (+) 3339 | -0.007721 |
|
||
| 2 1 3 1 | 3 12 1 1 | 16 12 | (-) 3339 | 0.008861 |
|
||
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.019026 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | 0.006084 |
|
||
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | -0.017756 |
|
||
| 2 1 3 1 | 1 13 1 2 | 14 26 | (-) 3855 | 0.017086 |
|
||
| 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.011880 |
|
||
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.019027 |
|
||
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.012405 |
|
||
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | -0.017755 |
|
||
| 7 1 6 1 | 3 13 1 1 | 26 13 | (-) 3386 | 0.017085 |
|
||
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.012407 |
|
||
| 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.011878 |
|
||
| 6 1 7 1 | 7 12 1 1 | 37 12 | (+) 3360 | -0.005866 |
|
||
| 6 1 7 1 | 7 12 1 2 | 37 25 | (+) 3841 | -0.005568 |
|
||
| 6 1 7 1 | 7 12 1 2 | 37 25 | (-) 3841 | 0.008480 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | 0.006084 |
|
||
| 3 2 2 2 | 5 3 1 1 | 11 29 | (+) 3963 | 0.005866 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | 0.005852 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | 0.012429 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | 0.005852 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | 0.012430 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.007686 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.007224 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | 0.005963 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.007686 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.007224 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | 0.006439 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | 0.006439 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | 0.005962 |
|
||
| 8 1 1 5 | 2 3 1 1 | 2 45 | (+) 9978 | -0.010516 |
|
||
| 8 1 1 5 | 2 3 1 1 | 2 45 | (-) 9978 | 0.012804 |
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.020827 |
|
||
| 7 1 2 5 | 7 2 1 1 | 13 44 | (-) 9952 | 0.007215 |
|
||
| 6 1 3 5 | 2 2 1 1 | 15 44 | (-) 9954 | 0.005949 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.018338 |
|
||
| 6 1 3 5 | 3 3 1 1 | 16 45 | (-) 9992 | -0.014443 |
|
||
| 6 1 3 5 | 4 3 1 1 | 17 45 | (-) 9993 | 0.006165 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.014635 |
|
||
| 4 1 5 5 | 3 3 1 1 | 23 45 | (+) 9999 | 0.011543 |
|
||
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | -0.012654 |
|
||
| 3 1 6 5 | 2 2 1 1 | 25 44 | (-) 9964 | 0.014783 |
|
||
| 3 1 6 5 | 1 3 1 1 | 24 45 | (+) 10000 | -0.004864 |
|
||
| 3 1 6 5 | 1 3 1 1 | 24 45 | (-) 10000 | 0.005540 |
|
||
| 2 1 7 5 | 4 1 1 1 | 34 43 | (-) 9936 | 0.007349 |
|
||
| 2 1 7 5 | 5 1 1 1 | 35 43 | (-) 9937 | 0.008526 |
|
||
| 2 1 7 5 | 6 1 1 1 | 36 43 | (-) 9938 | -0.008763 |
|
||
| 2 1 7 5 | 2 2 1 1 | 32 44 | (-) 9971 | 0.012055 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 57 | (-) 10421 | -0.008763 |
|
||
| 8 2 1 6 | 1 3 2 1 | 4 58 | (+) 10461 | -0.010516 |
|
||
| 8 2 1 6 | 1 3 2 1 | 4 58 | (-) 10461 | 0.012804 |
|
||
| 7 2 2 6 | 6 5 1 1 | 12 60 | (+) 10543 | -0.011545 |
|
||
| 7 2 2 6 | 1 7 1 1 | 7 62 | (+) 10612 | 0.004865 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.020828 |
|
||
| 6 2 3 6 | 2 2 1 1 | 15 57 | (-) 10435 | 0.007216 |
|
||
| 6 2 3 6 | 4 2 1 1 | 17 57 | (-) 10437 | 0.005949 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.014635 |
|
||
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | -0.012656 |
|
||
| 6 2 3 6 | 6 3 1 1 | 19 58 | (-) 10476 | 0.005541 |
|
||
| 3 2 6 6 | 4 2 1 1 | 27 57 | (-) 10447 | 0.012056 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.018339 |
|
||
| 3 2 6 6 | 2 3 1 1 | 25 58 | (-) 10482 | -0.014444 |
|
||
| 3 2 6 6 | 3 3 1 1 | 26 58 | (-) 10483 | 0.006165 |
|
||
| 2 2 7 6 | 6 1 1 1 | 36 56 | (-) 10419 | 0.007350 |
|
||
| 2 2 7 6 | 7 1 1 1 | 37 56 | (-) 10420 | 0.008526 |
|
||
| 2 2 7 6 | 4 2 1 1 | 34 57 | (-) 10454 | 0.014784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198611
|
||
|
||
|
||
Printed all double excitations greater than 0.004706
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7633387186 20.7715031554
|
||
2 0.8067635519 21.9531529765
|
||
3 1.1215814096 30.5197826599
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.948459344826375
|
||
@@ 5 2 -197.905034511602565
|
||
@@ 5 3 -197.590216653851826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4631 %
|
||
|
||
Double Excitation Contribution : 2.5369 %
|
||
|
||
||T1||/||T2|| : 6.1982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.696896 |
|
||
| 3 7 | 1 1 | 63 | | -0.696896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.033311 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.047672 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.037019 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.047672 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.033311 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.037019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.197447
|
||
|
||
Printed all double excitations greater than 0.031855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1385 %
|
||
|
||
Double Excitation Contribution : 2.8615 %
|
||
|
||
||T1||/||T2|| : 5.8264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.693042 |
|
||
| 3 7 | 1 1 | 63 | | 0.693042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.048955 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.039348 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.037081 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.039348 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.048955 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.037081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.197118
|
||
|
||
Printed all double excitations greater than 0.033832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7895 %
|
||
|
||
Double Excitation Contribution : 3.2105 %
|
||
|
||
||T1||/||T2|| : 5.4907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.969062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.052691 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.056176 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.051313 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.051313 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.042539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196763
|
||
|
||
Printed all double excitations greater than 0.035836
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7149455518 19.4546580981
|
||
2 0.7449959172 20.2723701389
|
||
3 1.0870421248 29.5799209115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.996852511712518
|
||
@@ 5 2 -197.966802146228872
|
||
@@ 5 3 -197.624755938628709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2692 % / 0.4664 %
|
||
|
||
||T1||/||T2|| : 11.6162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.696920 |
|
||
| 3 7 | 1 1 | 63 | | 0.696920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.018701 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.018701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199263
|
||
|
||
|
||
Printed all double excitations greater than 0.017154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1671 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2600 % / 0.5730 %
|
||
|
||
||T1||/||T2|| : 10.9115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.701885 |
|
||
| 3 7 | 1 1 | 63 | | 0.701885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.019011 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.019424 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.019011 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199165
|
||
|
||
|
||
Printed all double excitations greater than 0.018253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3673 % / 0.6533 %
|
||
|
||
||T1||/||T2|| : 9.8480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.968275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | 0.021746 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.023159 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.024889 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.023159 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.024889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.020205
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6737029464 18.3323897168
|
||
2 0.8392375730 22.8368160435
|
||
3 1.1963582820 32.5545648646
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.038095117111851
|
||
@@ 6 2 -197.872560490427446
|
||
@@ 6 3 -197.515439781457616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2828 %
|
||
|
||
Double Excitation Contribution : 2.7172 %
|
||
|
||
||T1||/||T2|| : 5.9835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.976881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | 0.034718 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.037935 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.040546 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.035562 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.055572 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.045309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.197264
|
||
|
||
Printed all double excitations greater than 0.032968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0583 %
|
||
|
||
Double Excitation Contribution : 2.9417 %
|
||
|
||
||T1||/||T2|| : 5.7441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.972217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.062942 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.052683 |
|
||
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.037539 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.040229 |
|
||
| 1 5 6 5 | 2 10 1 1 | 40 50 | 6412 | -0.035424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.197036
|
||
|
||
Printed all double excitations greater than 0.034303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5391 %
|
||
|
||
Double Excitation Contribution : 4.4609 %
|
||
|
||
||T1||/||T2|| : 4.6278
|
||
|
||
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 | 15 | | 0.960876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | 0.058383 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.046767 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.057009 |
|
||
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.045162 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.062723 |
|
||
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.054649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.195488
|
||
|
||
Printed all double excitations greater than 0.042242
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6547586243 17.8168884906
|
||
2 0.8295385310 22.5728916841
|
||
3 1.1710437645 31.8657218024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.057039439172200
|
||
@@ 6 2 -197.882259532467003
|
||
@@ 6 3 -197.540754298975457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2884 % / 0.5996 %
|
||
|
||
||T1||/||T2|| : 10.5646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.989010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019938 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.025360 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.019526 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.022669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199110
|
||
|
||
|
||
Printed all double excitations greater than 0.018847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2938 % / 0.6620 %
|
||
|
||
||T1||/||T2|| : 10.1796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.985189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.029253 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.023283 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.026425 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.020193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199042
|
||
|
||
|
||
Printed all double excitations greater than 0.019553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4894 % / 1.0333 %
|
||
|
||
||T1||/||T2|| : 8.0421
|
||
|
||
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 | 15 | | 0.956408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.029254 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | -0.028567 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.027361 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.029698 |
|
||
| 1 1 6 1 | 4 6 1 2 | 42 19 | (-) 4740 | 0.025957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.198472
|
||
|
||
|
||
Printed all double excitations greater than 0.024679
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6737029464 18.3323897168
|
||
2 0.8392375730 22.8368160435
|
||
3 1.1963582820 32.5545648646
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.038095117111851
|
||
@@ 7 2 -197.872560490427418
|
||
@@ 7 3 -197.515439781457616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2828 %
|
||
|
||
Double Excitation Contribution : 2.7172 %
|
||
|
||
||T1||/||T2|| : 5.9835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.976881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | 0.034718 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.037935 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.035562 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.040546 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.045309 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.055572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.197264
|
||
|
||
Printed all double excitations greater than 0.032968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0583 %
|
||
|
||
Double Excitation Contribution : 2.9417 %
|
||
|
||
||T1||/||T2|| : 5.7441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.972217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.037539 |
|
||
| 5 5 3 5 | 4 14 1 1 | 21 54 | 8607 | -0.035424 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.040229 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.052683 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.062942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.197036
|
||
|
||
Printed all double excitations greater than 0.034303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5391 %
|
||
|
||
Double Excitation Contribution : 4.4609 %
|
||
|
||
||T1||/||T2|| : 4.6278
|
||
|
||
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 | 18 | | 0.960876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | 0.058383 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.057009 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.046767 |
|
||
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.045162 |
|
||
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.054649 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.062723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.195488
|
||
|
||
Printed all double excitations greater than 0.042242
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6547586243 17.8168884906
|
||
2 0.8295385310 22.5728916841
|
||
3 1.1710437645 31.8657218024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.057039439172172
|
||
@@ 7 2 -197.882259532466975
|
||
@@ 7 3 -197.540754298975486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2884 % / 0.5996 %
|
||
|
||
||T1||/||T2|| : 10.5646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.989010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.019526 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019938 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.022669 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.025360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199110
|
||
|
||
|
||
Printed all double excitations greater than 0.018847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2938 % / 0.6620 %
|
||
|
||
||T1||/||T2|| : 10.1796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.985189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.023283 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.020193 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.026425 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.029253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199042
|
||
|
||
|
||
Printed all double excitations greater than 0.019553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4894 % / 1.0333 %
|
||
|
||
||T1||/||T2|| : 8.0421
|
||
|
||
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 | 18 | | 0.956408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.029254 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | -0.028567 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.027361 |
|
||
| 5 1 3 1 | 6 10 1 2 | 23 23 | (-) 6935 | 0.025957 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.029698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.198472
|
||
|
||
|
||
Printed all double excitations greater than 0.024679
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7633385177 20.7714976881
|
||
2 0.7658909522 20.8409529631
|
||
3 1.5599713141 42.4489787852
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.948459545746942
|
||
@@ 8 2 -197.945907111276000
|
||
@@ 8 3 -197.151826749347123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4631 %
|
||
|
||
Double Excitation Contribution : 2.5369 %
|
||
|
||
||T1||/||T2|| : 6.1982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.696876 |
|
||
| 3 6 | 1 1 | 24 | | 0.696915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.037126 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.033209 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.033207 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.037123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.197447
|
||
|
||
Printed all double excitations greater than 0.031855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5387 %
|
||
|
||
Double Excitation Contribution : 2.4613 %
|
||
|
||
||T1||/||T2|| : 6.2952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.696972 |
|
||
| 3 6 | 1 1 | 24 | | 0.696997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.036922 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.032147 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.032146 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.036920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.197523
|
||
|
||
Printed all double excitations greater than 0.031377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.4490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8774 %
|
||
|
||
Double Excitation Contribution : 4.1226 %
|
||
|
||
||T1||/||T2|| : 4.8225
|
||
|
||
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 | 14 | | 0.691349 |
|
||
| 7 2 | 1 1 | 7 | | 0.691350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | 0.040617 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | 0.040618 |
|
||
| 6 1 3 1 | 6 13 1 1 | 19 13 | 8848 | -0.042224 |
|
||
| 4 1 5 1 | 1 13 1 2 | 21 26 | 9331 | -0.042223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195834
|
||
|
||
Printed all double excitations greater than 0.040609
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7449969112 20.2723971856
|
||
2 0.7675674647 20.8865731891
|
||
3 1.5465101458 42.0826817632
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.966801152283438
|
||
@@ 8 2 -197.944230598768826
|
||
@@ 8 3 -197.165287917626387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1671 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2599 % / 0.5729 %
|
||
|
||
||T1||/||T2|| : 10.9118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.701888 |
|
||
| 3 6 | 1 1 | 24 | | 0.701881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004877 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004877 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.006266 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | 0.006266 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.005912 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005912 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.012366 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.012366 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.004945 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.004497 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.004945 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.004497 |
|
||
| 1 3 5 2 | 5 3 1 1 | 47 9 | (-) 599 | -0.004294 |
|
||
| 1 3 5 2 | 12 3 1 1 | 54 9 | (-) 606 | -0.004294 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004398 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004398 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008858 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007162 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.005843 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007162 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008858 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007462 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007462 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.008027 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.006311 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015229 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.004571 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009001 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007418 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007655 |
|
||
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | -0.003898 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.006311 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004684 |
|
||
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | -0.003898 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004215 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004684 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.008027 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.003674 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004284 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.004787 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.004787 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.003675 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004284 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007418 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007655 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007661 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009001 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | 0.004024 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.012497 |
|
||
| 6 4 1 2 | 1 3 1 1 | 1 17 | (+) 3418 | -0.004449 |
|
||
| 6 4 1 2 | 1 3 2 1 | 8 17 | (+) 3425 | 0.004808 |
|
||
| 6 1 1 3 | 1 2 2 1 | 8 19 | (+) 3533 | 0.003664 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005257 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005118 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007140 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005065 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005403 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (+) 4268 | 0.003895 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.003886 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.006319 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | 0.003835 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004636 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004873 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004102 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004953 |
|
||
| 2 8 5 6 | 7 2 1 1 | 38 39 | (-) 4643 | 0.003718 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.004102 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007443 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.004846 |
|
||
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | -0.003951 |
|
||
| 5 5 2 7 | 4 12 1 1 | 18 52 | (+) 5325 | 0.003793 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | 0.004024 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.012497 |
|
||
| 7 1 1 2 | 1 6 1 1 | 1 20 | (+) 6496 | -0.004449 |
|
||
| 7 1 1 2 | 1 6 2 1 | 8 20 | (+) 6503 | 0.004808 |
|
||
| 7 1 1 2 | 1 8 2 1 | 8 22 | (+) 6611 | 0.003664 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005257 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007140 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005065 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005118 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (+) 7181 | 0.003895 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.003886 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.006319 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.003835 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004636 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005403 |
|
||
| 8 5 2 6 | 1 2 1 1 | 15 39 | (+) 7536 | 0.003793 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004102 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.004953 |
|
||
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | 0.003951 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004872 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.004103 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.004846 |
|
||
| 1 5 7 6 | 11 5 1 1 | 52 42 | (-) 7735 | 0.003718 |
|
||
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.005843 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007661 |
|
||
| 8 5 1 5 | 2 4 1 1 | 2 44 | (-) 9978 | 0.003829 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004069 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011633 |
|
||
| 7 5 2 5 | 3 4 1 1 | 9 44 | (-) 9985 | 0.003874 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007540 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.003915 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004672 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005136 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009473 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006879 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007468 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.017812 |
|
||
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004216 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.012048 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015229 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015851 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.004571 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (-) 10013 | -0.003762 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006250 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.004069 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.012048 |
|
||
| 8 6 1 6 | 1 3 2 1 | 4 57 | (-) 10461 | 0.003829 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007540 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | -0.003915 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.004672 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005136 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009473 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006879 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007468 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006251 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015852 |
|
||
| 3 6 6 6 | 2 3 1 1 | 25 57 | (-) 10482 | -0.003763 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.017813 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011633 |
|
||
| 2 6 7 6 | 4 2 1 1 | 34 56 | (-) 10454 | 0.003874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199165
|
||
|
||
|
||
Printed all double excitations greater than 0.003650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2783 % / 0.6174 %
|
||
|
||
||T1||/||T2|| : 10.5189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.702571 |
|
||
| 3 6 | 1 1 | 24 | | 0.702593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004944 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004944 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.006345 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.006345 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.005996 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005996 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.012567 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.012567 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.005218 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.004769 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005218 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004769 |
|
||
| 1 3 5 2 | 5 3 1 1 | 47 9 | (-) 599 | -0.004378 |
|
||
| 1 3 5 2 | 12 3 1 1 | 54 9 | (-) 606 | 0.004378 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004448 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | 0.004448 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009058 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.007298 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006055 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007298 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009058 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007573 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007573 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.009854 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.007696 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015936 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005219 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009146 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007875 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.007959 |
|
||
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | -0.004105 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007696 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005020 |
|
||
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.004106 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.004935 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005020 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.009854 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.004385 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.003925 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.004869 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.004869 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | 0.004384 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | 0.003925 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007875 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007960 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007794 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.009146 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | 0.004082 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.012710 |
|
||
| 6 4 1 2 | 1 3 1 1 | 1 17 | (+) 3418 | -0.004503 |
|
||
| 6 4 1 2 | 1 3 2 1 | 8 17 | (+) 3425 | 0.004876 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.005305 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005124 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.007255 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005124 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.004682 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (+) 4268 | -0.003939 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.003940 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006396 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.003891 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004682 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004919 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004237 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004919 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.008294 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.006522 |
|
||
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | -0.003837 |
|
||
| 5 5 2 7 | 4 12 1 1 | 18 52 | (+) 5325 | -0.003837 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | -0.004082 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.012710 |
|
||
| 7 1 1 2 | 1 6 1 1 | 1 20 | (+) 6496 | 0.004503 |
|
||
| 7 1 1 2 | 1 6 2 1 | 8 20 | (+) 6503 | -0.004876 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005305 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007255 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005124 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005124 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (+) 7181 | 0.003938 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.003940 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.006397 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.003891 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004682 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.004682 |
|
||
| 8 5 2 6 | 1 2 1 1 | 15 39 | (+) 7536 | 0.003837 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.004237 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004919 |
|
||
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.003837 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.004919 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.006522 |
|
||
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.006056 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007794 |
|
||
| 8 5 1 5 | 2 4 1 1 | 2 44 | (-) 9978 | 0.003883 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004106 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011804 |
|
||
| 7 5 2 5 | 3 4 1 1 | 9 44 | (-) 9985 | 0.003882 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007631 |
|
||
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.003961 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004715 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005210 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009601 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006967 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007566 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018199 |
|
||
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004935 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.013962 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015937 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016646 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005219 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006314 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.004106 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.013962 |
|
||
| 8 6 1 6 | 1 3 2 1 | 4 57 | (-) 10461 | -0.003883 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007632 |
|
||
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.003961 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004715 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.005210 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.009601 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006968 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007566 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.006313 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.016644 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.018197 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.011804 |
|
||
| 2 6 7 6 | 4 2 1 1 | 34 56 | (-) 10454 | -0.003882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.003786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.0827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4244 % / 0.9786 %
|
||
|
||
||T1||/||T2|| : 8.3830
|
||
|
||
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 | 14 | | 0.700259 |
|
||
| 7 2 | 1 1 | 7 | | 0.700272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 10 1 2 1 | 24 1 | (-) 24 | -0.007241 |
|
||
| 6 4 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.007241 |
|
||
| 6 4 2 1 | 1 2 1 1 | 29 2 | (+) 98 | 0.005177 |
|
||
| 6 4 2 1 | 1 2 1 1 | 29 2 | (-) 98 | 0.008627 |
|
||
| 7 4 3 1 | 1 2 1 1 | 36 2 | (+) 105 | 0.005176 |
|
||
| 7 4 3 1 | 1 2 1 1 | 36 2 | (-) 105 | 0.008626 |
|
||
| 2 4 6 1 | 6 1 1 1 | 61 1 | (-) 61 | -0.008359 |
|
||
| 3 4 7 1 | 6 1 1 1 | 68 1 | (-) 68 | -0.008358 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.007243 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.007244 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.020445 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.020479 |
|
||
| 5 3 1 2 | 2 4 1 1 | 2 10 | (+) 623 | -0.006761 |
|
||
| 5 3 1 2 | 2 4 1 1 | 2 10 | (-) 623 | -0.006983 |
|
||
| 5 3 1 2 | 7 5 1 1 | 7 11 | (+) 697 | -0.004830 |
|
||
| 5 3 1 2 | 7 5 1 1 | 7 11 | (-) 697 | -0.005889 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.020444 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.020479 |
|
||
| 3 3 7 2 | 2 3 1 1 | 64 9 | (+) 616 | -0.006761 |
|
||
| 3 3 7 2 | 2 3 1 1 | 64 9 | (-) 616 | -0.006983 |
|
||
| 3 3 7 2 | 7 4 1 1 | 69 10 | (+) 690 | -0.004830 |
|
||
| 3 3 7 2 | 7 4 1 1 | 69 10 | (-) 690 | -0.005889 |
|
||
| 5 2 1 3 | 11 3 2 1 | 25 16 | (-) 1060 | -0.013004 |
|
||
| 5 2 1 3 | 8 7 1 1 | 8 20 | (-) 1319 | -0.010230 |
|
||
| 5 2 1 3 | 1 7 2 1 | 15 20 | (-) 1326 | -0.013004 |
|
||
| 6 2 2 3 | 4 3 1 1 | 32 16 | (-) 1067 | -0.010230 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.014632 |
|
||
| 2 2 6 3 | 7 6 1 1 | 62 19 | (+) 1304 | 0.005045 |
|
||
| 2 8 6 5 | 5 3 1 1 | 60 23 | (+) 1578 | -0.010360 |
|
||
| 2 8 6 5 | 5 3 1 1 | 60 23 | (-) 1578 | -0.012695 |
|
||
| 3 8 7 5 | 5 3 1 1 | 67 23 | (+) 1585 | -0.010359 |
|
||
| 3 8 7 5 | 5 3 1 1 | 67 23 | (-) 1585 | -0.012694 |
|
||
| 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.020413 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.016271 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (-) 2066 | -0.016685 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.005936 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.005492 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.006622 |
|
||
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | 0.014137 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 32 | (+) 2140 | -0.004965 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 32 | (-) 2140 | -0.005468 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.012245 |
|
||
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.014137 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.011335 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.012245 |
|
||
| 7 6 3 7 | 6 4 1 1 | 41 34 | (-) 2318 | -0.016688 |
|
||
| 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.020411 |
|
||
| 1 6 5 7 | 4 5 1 1 | 46 35 | (-) 2392 | -0.005468 |
|
||
| 1 6 5 7 | 11 5 1 1 | 53 35 | (-) 2399 | -0.006113 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.005492 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006622 |
|
||
| 3 6 7 7 | 1 1 1 1 | 63 31 | (-) 2133 | -0.006114 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.005681 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.005936 |
|
||
| 5 3 2 1 | 1 1 1 1 | 15 1 | (-) 2568 | -0.005785 |
|
||
| 5 3 2 1 | 6 1 1 1 | 20 1 | (-) 2573 | 0.005182 |
|
||
| 1 3 6 1 | 4 1 1 1 | 42 1 | (-) 2595 | 0.004883 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.008098 |
|
||
| 8 4 3 2 | 3 1 1 1 | 31 15 | (+) 3340 | 0.006608 |
|
||
| 8 2 2 1 | 3 1 1 1 | 17 1 | (-) 5486 | -0.005182 |
|
||
| 5 2 3 1 | 11 1 1 1 | 28 1 | (-) 5497 | -0.005785 |
|
||
| 4 2 6 1 | 1 1 1 1 | 39 1 | (-) 5508 | 0.004884 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.008099 |
|
||
| 8 1 2 2 | 3 6 1 1 | 17 20 | (+) 6512 | 0.005082 |
|
||
| 5 1 3 2 | 14 4 1 1 | 31 18 | (+) 6418 | 0.006608 |
|
||
| 8 1 1 1 | 2 13 2 1 | 5 13 | (-) 8834 | 0.009858 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9312 | -0.006331 |
|
||
| 7 1 2 1 | 1 13 1 1 | 7 13 | (-) 8836 | -0.006332 |
|
||
| 7 1 2 1 | 4 12 1 2 | 10 25 | (+) 9283 | -0.005467 |
|
||
| 7 1 2 1 | 4 12 1 2 | 10 25 | (-) 9283 | 0.006583 |
|
||
| 7 1 2 1 | 5 12 1 2 | 11 25 | (+) 9284 | -0.008251 |
|
||
| 7 1 2 1 | 5 12 1 2 | 11 25 | (-) 9284 | 0.010730 |
|
||
| 6 1 3 1 | 2 12 1 1 | 15 12 | (+) 8807 | -0.005467 |
|
||
| 6 1 3 1 | 2 12 1 1 | 15 12 | (-) 8807 | 0.006583 |
|
||
| 6 1 3 1 | 3 12 1 1 | 16 12 | (+) 8808 | -0.008251 |
|
||
| 6 1 3 1 | 3 12 1 1 | 16 12 | (-) 8808 | 0.010730 |
|
||
| 6 1 3 1 | 6 13 1 1 | 19 13 | (-) 8848 | 0.018448 |
|
||
| 6 1 3 1 | 7 13 1 1 | 20 13 | (-) 8849 | 0.005252 |
|
||
| 6 1 3 1 | 1 13 1 2 | 14 26 | (-) 9324 | 0.016489 |
|
||
| 6 1 3 1 | 2 13 1 2 | 15 26 | (+) 9325 | -0.006480 |
|
||
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.014632 |
|
||
| 4 1 5 1 | 3 12 1 2 | 23 25 | (-) 9296 | 0.012751 |
|
||
| 4 1 5 1 | 1 13 1 2 | 21 26 | (-) 9331 | 0.018447 |
|
||
| 4 1 5 1 | 2 13 1 2 | 22 26 | (-) 9332 | 0.005252 |
|
||
| 3 1 6 1 | 5 12 1 1 | 28 12 | (-) 8820 | 0.013970 |
|
||
| 3 1 6 1 | 3 13 1 1 | 26 13 | (-) 8855 | 0.016490 |
|
||
| 3 1 6 1 | 4 13 1 1 | 27 13 | (+) 8856 | -0.006480 |
|
||
| 3 1 6 1 | 2 12 1 2 | 25 25 | (+) 9298 | -0.005045 |
|
||
| 3 1 6 1 | 7 12 1 2 | 30 25 | (-) 9303 | 0.013970 |
|
||
| 2 1 7 1 | 5 12 1 1 | 35 12 | (-) 8827 | 0.012750 |
|
||
| 2 1 7 1 | 7 12 1 2 | 37 25 | (-) 9310 | 0.009858 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.005681 |
|
||
| 4 5 5 5 | 3 8 1 1 | 23 48 | (+) 10147 | 0.004965 |
|
||
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.011335 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.016271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
|
||
Printed all double excitations greater than 0.004738
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.7117980634714627
|
||
Iter. 1: Coupled cluster CCSD energy : -198.7121829723833741
|
||
Iter. 2: Coupled cluster CCSD energy : -198.7164579839671319
|
||
Iter. 3: Coupled cluster CCSD energy : -198.7166411236316890
|
||
Iter. 4: Coupled cluster CCSD energy : -198.7166489256818238
|
||
Iter. 5: Coupled cluster CCSD energy : -198.7166614370732418
|
||
Iter. 6: Coupled cluster CCSD energy : -198.7166609385041625
|
||
Iter. 7: Coupled cluster CCSD energy : -198.7166607922944763
|
||
Iter. 8: Coupled cluster CCSD energy : -198.7166607541364272
|
||
Iter. 9: Coupled cluster CCSD energy : -198.7166607438090296
|
||
Iter. 10: Coupled cluster CCSD energy : -198.7166607426410962
|
||
|
||
CCSD energy converged to within 0.10D-07 is -198.716660742641
|
||
Final 2-norm of the CC vector function: 8.19319432D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.2330905829
|
||
|
||
Total RSTAR energy: -198.7117980635
|
||
|
||
Total CCSD energy: -198.7166607426
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
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 0.9887369623 26.9049013628
|
||
2 1.0887929724 29.6275638976
|
||
3 1.2300196320 33.4705367915
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.727923780374482
|
||
@@ 1 2 -197.627867770222110
|
||
@@ 1 3 -197.486641110664749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4913 %
|
||
|
||
Double Excitation Contribution : 2.5087 %
|
||
|
||
||T1||/||T2|| : 6.2339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.693618 |
|
||
| 7 7 | 1 1 | 62 | | 0.693618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034348 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034348 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.044623 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.044623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.197475
|
||
|
||
Printed all double excitations greater than 0.031678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9048 %
|
||
|
||
Double Excitation Contribution : 3.0952 %
|
||
|
||
||T1||/||T2|| : 5.5953
|
||
|
||
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 | 14 | | -0.210902 |
|
||
| 6 6 | 1 1 | 55 | | 0.653541 |
|
||
| 7 7 | 1 1 | 62 | | 0.653541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.042213 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.059895 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.042213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.196880
|
||
|
||
Printed all double excitations greater than 0.035187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8139 %
|
||
|
||
Double Excitation Contribution : 3.1861 %
|
||
|
||
||T1||/||T2|| : 5.5124
|
||
|
||
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 | 14 | | 0.941761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.039639 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.043885 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.043885 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | 0.048435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
Printed all single excitations greater than 0.196788
|
||
|
||
Printed all double excitations greater than 0.035699
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
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 0.9227882648 25.1103460186
|
||
2 0.9621916144 26.1825657041
|
||
3 1.1641215250 31.6773580839
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.793872477815540
|
||
@@ 1 2 -197.754469128201322
|
||
@@ 1 3 -197.552539217641339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2921 % / 0.3310 %
|
||
|
||
||T1||/||T2|| : 12.6290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.674045 |
|
||
| 7 7 | 1 1 | 62 | | 0.674045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.026451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.199376
|
||
|
||
|
||
Printed all double excitations greater than 0.015787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1924 % / 0.5890 %
|
||
|
||
||T1||/||T2|| : 11.2687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.694635 |
|
||
| 7 7 | 1 1 | 62 | | -0.694635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.033351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2576 % / 0.7053 %
|
||
|
||
||T1||/||T2|| : 10.1416
|
||
|
||
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 | 14 | | 0.952228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022562 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022562 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.028439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019626
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.6292513479 17.1228001915
|
||
2 1.0335472876 28.1242523425
|
||
3 1.2544793226 34.1361188317
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.087409394772891
|
||
@@ 2 2 -197.683113455023744
|
||
@@ 2 3 -197.462181420005038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9688 %
|
||
|
||
Double Excitation Contribution : 3.0312 %
|
||
|
||
||T1||/||T2|| : 5.6560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.974196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.038103 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051071 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.062506 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.035467 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.049497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196946
|
||
|
||
Printed all double excitations greater than 0.034820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3613 %
|
||
|
||
Double Excitation Contribution : 2.6387 %
|
||
|
||
||T1||/||T2|| : 6.0744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.940756 |
|
||
| 5 6 | 3 1 | 40 | | -0.236956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.041178 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | 0.032544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.197344
|
||
|
||
Printed all double excitations greater than 0.032488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2331 %
|
||
|
||
Double Excitation Contribution : 4.7669 %
|
||
|
||
||T1||/||T2|| : 4.4697
|
||
|
||
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 | 15 | | -0.950433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | 0.051472 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.058532 |
|
||
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.044964 |
|
||
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | 0.049386 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.072519 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.062115 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.050355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.195175
|
||
|
||
Printed all double excitations greater than 0.043666
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.5962085372 16.2236595753
|
||
2 0.9766045306 26.5747611035
|
||
3 1.2143561829 33.0443126604
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.120452205430468
|
||
@@ 2 2 -197.740056212034148
|
||
@@ 2 3 -197.502304559748154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2473 % / 0.6698 %
|
||
|
||
||T1||/||T2|| : 10.3942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.971490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.030512 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.020666 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.023980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.019153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1985 % / 0.6387 %
|
||
|
||
||T1||/||T2|| : 10.8832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.935364 |
|
||
| 5 6 | 3 1 | 40 | | -0.245303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.007544 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.004919 |
|
||
| 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.007464 |
|
||
| 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | 0.004632 |
|
||
| 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | 0.007120 |
|
||
| 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004632 |
|
||
| 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.007120 |
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.007306 |
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.012345 |
|
||
| 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.008372 |
|
||
| 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.011462 |
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.004918 |
|
||
| 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.003824 |
|
||
| 2 5 1 5 | 2 9 2 1 | 9 49 | (+) 2601 | -0.004772 |
|
||
| 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | -0.005159 |
|
||
| 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | -0.005552 |
|
||
| 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | 0.009506 |
|
||
| 2 5 1 5 | 1 12 2 1 | 8 52 | (+) 2762 | 0.003799 |
|
||
| 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | 0.007268 |
|
||
| 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | -0.005114 |
|
||
| 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.005170 |
|
||
| 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | -0.004630 |
|
||
| 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005334 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.009511 |
|
||
| 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.009632 |
|
||
| 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | 0.008251 |
|
||
| 1 5 2 5 | 5 9 1 1 | 19 49 | (+) 2611 | 0.008140 |
|
||
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.010130 |
|
||
| 1 5 2 5 | 7 9 1 1 | 21 49 | (+) 2613 | 0.004291 |
|
||
| 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | 0.004811 |
|
||
| 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | -0.004994 |
|
||
| 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | 0.003758 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.012718 |
|
||
| 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.003667 |
|
||
| 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | -0.007805 |
|
||
| 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | 0.007440 |
|
||
| 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.004652 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.004280 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.005391 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.009552 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.012131 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.017530 |
|
||
| 5 5 6 5 | 4 8 1 1 | 41 48 | (-) 2579 | -0.004020 |
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.009014 |
|
||
| 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | -0.005376 |
|
||
| 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | 0.008206 |
|
||
| 5 5 6 5 | 11 10 1 1 | 48 50 | (-) 2694 | 0.004156 |
|
||
| 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004403 |
|
||
| 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | 0.005436 |
|
||
| 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | -0.005508 |
|
||
| 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | 0.006288 |
|
||
| 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | -0.003867 |
|
||
| 8 7 7 7 | 3 4 1 1 | 54 65 | (+) 3510 | 0.003799 |
|
||
| 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.007268 |
|
||
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.008564 |
|
||
| 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.003968 |
|
||
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.006882 |
|
||
| 7 7 6 5 | 2 5 1 1 | 25 35 | (-) 4955 | -0.005002 |
|
||
| 7 7 6 5 | 3 5 1 1 | 26 35 | (-) 4956 | -0.007164 |
|
||
| 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | 0.006472 |
|
||
| 6 5 1 1 | 3 6 2 2 | 10 20 | (+) 6706 | -0.003797 |
|
||
| 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.007223 |
|
||
| 6 5 1 1 | 4 6 2 2 | 11 20 | (-) 6707 | 0.004791 |
|
||
| 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | -0.007723 |
|
||
| 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.004193 |
|
||
| 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.017495 |
|
||
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.010593 |
|
||
| 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.006635 |
|
||
| 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | -0.003767 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.004563 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.014240 |
|
||
| 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | 0.005471 |
|
||
| 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | 0.005023 |
|
||
| 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.010672 |
|
||
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.008819 |
|
||
| 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004493 |
|
||
| 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | -0.008011 |
|
||
| 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.011219 |
|
||
| 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.006739 |
|
||
| 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.009081 |
|
||
| 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | 0.004832 |
|
||
| 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.010255 |
|
||
| 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004805 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.004396 |
|
||
| 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.011196 |
|
||
| 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | 0.004892 |
|
||
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.004668 |
|
||
| 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | 0.004224 |
|
||
| 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004189 |
|
||
| 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004266 |
|
||
| 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.004386 |
|
||
| 2 1 5 5 | 1 7 1 1 | 32 49 | (-) 8294 | -0.003911 |
|
||
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004457 |
|
||
| 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.004157 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.003771 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.013748 |
|
||
| 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | 0.004930 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.004248 |
|
||
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.005097 |
|
||
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.006792 |
|
||
| 4 1 7 5 | 2 13 1 1 | 53 55 | (-) 8639 | 0.003730 |
|
||
| 6 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | -0.005141 |
|
||
| 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.004224 |
|
||
| 8 3 1 5 | 3 4 1 1 | 3 35 | (-) 10657 | -0.005170 |
|
||
| 8 3 1 5 | 1 4 2 1 | 4 35 | (-) 10658 | 0.004353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199161
|
||
|
||
|
||
Printed all double excitations greater than 0.003660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3272 % / 1.0356 %
|
||
|
||
||T1||/||T2|| : 8.5077
|
||
|
||
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 | 15 | | -0.883958 |
|
||
| 2 1 | 1 2 | 8 | | -0.347868 |
|
||
| 5 6 | 3 1 | 40 | | 0.201491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.026642 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.037166 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.028480 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.025250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198633
|
||
|
||
|
||
Printed all double excitations greater than 0.023347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.6292513479 17.1228001915
|
||
2 1.0335472876 28.1242523425
|
||
3 1.2544793226 34.1361188317
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.087409394772891
|
||
@@ 3 2 -197.683113455023744
|
||
@@ 3 3 -197.462181420005038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9688 %
|
||
|
||
Double Excitation Contribution : 3.0312 %
|
||
|
||
||T1||/||T2|| : 5.6560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.974196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051071 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.049497 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.062506 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.035467 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.038103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196946
|
||
|
||
Printed all double excitations greater than 0.034820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3613 %
|
||
|
||
Double Excitation Contribution : 2.6387 %
|
||
|
||
||T1||/||T2|| : 6.0744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.940756 |
|
||
| 5 7 | 3 1 | 43 | | -0.236956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.041178 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | 0.032544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.197344
|
||
|
||
Printed all double excitations greater than 0.032488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2331 %
|
||
|
||
Double Excitation Contribution : 4.7669 %
|
||
|
||
||T1||/||T2|| : 4.4697
|
||
|
||
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 | 18 | | -0.950433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | 0.051472 |
|
||
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.044964 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.058532 |
|
||
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | 0.049386 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.050355 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.072519 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.062115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.195175
|
||
|
||
Printed all double excitations greater than 0.043666
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.5962085372 16.2236595753
|
||
2 0.9766045306 26.5747611035
|
||
3 1.2143561829 33.0443126604
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.120452205430468
|
||
@@ 3 2 -197.740056212034148
|
||
@@ 3 3 -197.502304559748154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2473 % / 0.6698 %
|
||
|
||
||T1||/||T2|| : 10.3942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.971490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.023980 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.030512 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.020666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.019153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1985 % / 0.6387 %
|
||
|
||
||T1||/||T2|| : 10.8832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.935364 |
|
||
| 5 7 | 3 1 | 43 | | -0.245303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.007544 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004632 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.007120 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.004919 |
|
||
| 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | -0.004632 |
|
||
| 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | -0.007120 |
|
||
| 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.007464 |
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.009511 |
|
||
| 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.009632 |
|
||
| 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | 0.008251 |
|
||
| 3 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.008140 |
|
||
| 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | 0.004811 |
|
||
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.010130 |
|
||
| 4 5 2 5 | 2 13 1 1 | 16 53 | (+) 2824 | 0.004291 |
|
||
| 1 5 3 5 | 3 8 1 1 | 20 48 | (+) 2558 | 0.003799 |
|
||
| 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.007268 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.017530 |
|
||
| 1 5 3 5 | 5 12 1 1 | 22 52 | (-) 2776 | -0.004020 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.012718 |
|
||
| 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.003667 |
|
||
| 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | -0.005376 |
|
||
| 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | 0.008206 |
|
||
| 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | -0.007805 |
|
||
| 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | 0.007440 |
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.004280 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.005391 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.009552 |
|
||
| 7 5 5 5 | 6 14 1 1 | 36 54 | (-) 2898 | 0.004156 |
|
||
| 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004403 |
|
||
| 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.008372 |
|
||
| 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.011462 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.007306 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.012345 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.004918 |
|
||
| 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.003824 |
|
||
| 5 5 7 5 | 11 12 1 1 | 51 52 | (+) 2805 | -0.004772 |
|
||
| 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | -0.005159 |
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.009014 |
|
||
| 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | 0.009506 |
|
||
| 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | -0.005114 |
|
||
| 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | 0.005170 |
|
||
| 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | -0.004994 |
|
||
| 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | 0.003758 |
|
||
| 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | 0.006288 |
|
||
| 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | 0.004652 |
|
||
| 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | 0.005436 |
|
||
| 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | -0.003867 |
|
||
| 5 6 7 6 | 10 1 1 1 | 50 55 | (+) 2966 | -0.003799 |
|
||
| 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | -0.007268 |
|
||
| 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | -0.004630 |
|
||
| 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | 0.005334 |
|
||
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.006882 |
|
||
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.008564 |
|
||
| 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.003968 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.012131 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (-) 5330 | -0.005002 |
|
||
| 6 5 7 6 | 1 8 1 1 | 31 45 | (-) 5331 | -0.007164 |
|
||
| 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | 0.005552 |
|
||
| 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | 0.006472 |
|
||
| 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | 0.005508 |
|
||
| 7 5 1 1 | 1 10 1 2 | 1 24 | (+) 6913 | -0.003797 |
|
||
| 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.007223 |
|
||
| 7 5 1 1 | 2 10 1 2 | 2 24 | (-) 6914 | 0.004791 |
|
||
| 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | -0.007723 |
|
||
| 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.010672 |
|
||
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.008819 |
|
||
| 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004493 |
|
||
| 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.017495 |
|
||
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.010593 |
|
||
| 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.006635 |
|
||
| 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | -0.003767 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.004563 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.014240 |
|
||
| 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | 0.005471 |
|
||
| 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | 0.005023 |
|
||
| 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.009081 |
|
||
| 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | 0.004832 |
|
||
| 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | -0.008011 |
|
||
| 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.011219 |
|
||
| 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.010255 |
|
||
| 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.004193 |
|
||
| 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004805 |
|
||
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.004668 |
|
||
| 5 1 3 5 | 6 11 1 1 | 23 53 | (-) 8501 | -0.003911 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.004248 |
|
||
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.006792 |
|
||
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004457 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.003771 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.013748 |
|
||
| 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | 0.004930 |
|
||
| 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.004224 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.004396 |
|
||
| 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.011196 |
|
||
| 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | 0.004892 |
|
||
| 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | -0.004224 |
|
||
| 7 2 1 6 | 4 5 1 1 | 4 60 | (-) 8860 | -0.005141 |
|
||
| 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.004386 |
|
||
| 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.004157 |
|
||
| 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004189 |
|
||
| 1 2 7 6 | 3 4 1 1 | 44 59 | (-) 8846 | 0.003730 |
|
||
| 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.006739 |
|
||
| 7 1 2 6 | 2 7 1 1 | 8 45 | (-) 11032 | -0.005170 |
|
||
| 7 1 2 6 | 3 7 1 1 | 9 45 | (-) 11033 | 0.004353 |
|
||
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.005097 |
|
||
| 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199161
|
||
|
||
|
||
Printed all double excitations greater than 0.003660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3272 % / 1.0356 %
|
||
|
||
||T1||/||T2|| : 8.5077
|
||
|
||
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 | 18 | | -0.883958 |
|
||
| 3 1 | 1 2 | 8 | | -0.347868 |
|
||
| 5 7 | 3 1 | 43 | | 0.201491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.026642 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.025250 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.037166 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.028480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198633
|
||
|
||
|
||
Printed all double excitations greater than 0.023347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9853460646 26.8126303436
|
||
2 0.9887368299 26.9048977603
|
||
3 1.3347275972 36.3197854619
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.731314678040604
|
||
@@ 4 2 -197.727923912763288
|
||
@@ 4 3 -197.381933145481582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3294 %
|
||
|
||
Double Excitation Contribution : 2.6706 %
|
||
|
||
||T1||/||T2|| : 6.0369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.691822 |
|
||
| 7 6 | 1 1 | 24 | | -0.691822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.039376 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.039376 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.039376 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.039376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.197311
|
||
|
||
Printed all double excitations greater than 0.032684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0292 %
|
||
|
||
Double Excitation Contribution : 2.9708 %
|
||
|
||
||T1||/||T2|| : 5.7150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.691971 |
|
||
| 7 6 | 1 1 | 24 | | 0.691971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.047292 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.041732 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.041733 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.047292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197007
|
||
|
||
Printed all double excitations greater than 0.034472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8778 %
|
||
|
||
Double Excitation Contribution : 5.1222 %
|
||
|
||
||T1||/||T2|| : 4.3038
|
||
|
||
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 | 14 | | 0.684987 |
|
||
| 3 2 | 1 1 | 7 | | 0.684989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.064533 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.052224 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.052224 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.064533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.194811
|
||
|
||
Printed all double excitations greater than 0.045264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9621913526 26.1825585779
|
||
2 0.9856262330 26.8202541125
|
||
3 1.3234515357 36.0129482223
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.754469390086854
|
||
@@ 4 2 -197.731034509679461
|
||
@@ 4 3 -197.393209206901332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1924 % / 0.5890 %
|
||
|
||
||T1||/||T2|| : 11.2687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.694635 |
|
||
| 7 6 | 1 1 | 24 | | 0.694635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018442 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1031 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2030 % / 0.6938 %
|
||
|
||
||T1||/||T2|| : 10.5118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.698241 |
|
||
| 7 6 | 1 1 | 24 | | -0.698241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.022455 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.022455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3398 % / 1.0960 %
|
||
|
||
||T1||/||T2|| : 8.2856
|
||
|
||
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 | 14 | | 0.693586 |
|
||
| 3 2 | 1 1 | 7 | | 0.693541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.026748 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.026750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.023964
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
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 0.7644433134 20.8015607075
|
||
2 0.8110436969 22.0696216486
|
||
3 1.1268605504 30.6634353883
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.952217429248236
|
||
@@ 5 2 -197.905617045698989
|
||
@@ 5 3 -197.589800192228097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2005 %
|
||
|
||
Double Excitation Contribution : 2.7995 %
|
||
|
||
||T1||/||T2|| : 5.8924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.695725 |
|
||
| 3 7 | 1 1 | 63 | | -0.695725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.050310 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.045384 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.050310 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.045384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.197181
|
||
|
||
Printed all double excitations greater than 0.033463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9766 %
|
||
|
||
Double Excitation Contribution : 3.0234 %
|
||
|
||
||T1||/||T2|| : 5.6635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.692335 |
|
||
| 3 7 | 1 1 | 63 | | 0.692335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.049813 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.035262 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.043339 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.035262 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.049813 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.043339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196953
|
||
|
||
Printed all double excitations greater than 0.034776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6472 %
|
||
|
||
Double Excitation Contribution : 3.3528 %
|
||
|
||
||T1||/||T2|| : 5.3689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.966040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.050903 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.060217 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.045545 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.045545 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.049050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.196619
|
||
|
||
Printed all double excitations greater than 0.036621
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
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 0.7153425232 19.4654602405
|
||
2 0.7463487657 20.3091830193
|
||
3 1.0901220550 29.6637300756
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.001318219440350
|
||
@@ 5 2 -197.970311976895800
|
||
@@ 5 3 -197.626538687595456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2365 % / 0.4874 %
|
||
|
||
||T1||/||T2|| : 11.7105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.696524 |
|
||
| 3 7 | 1 1 | 63 | | 0.696524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019548 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199275
|
||
|
||
|
||
Printed all double excitations greater than 0.017017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2082 % / 0.6159 %
|
||
|
||
||T1||/||T2|| : 10.9703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.701633 |
|
||
| 3 7 | 1 1 | 63 | | 0.701633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.018342 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020032 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.018342 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199174
|
||
|
||
|
||
Printed all double excitations greater than 0.018156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2887 % / 0.6876 %
|
||
|
||
||T1||/||T2|| : 10.0707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.965492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | 0.023909 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.020045 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.022824 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.020045 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.022824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.199021
|
||
|
||
|
||
Printed all double excitations greater than 0.019762
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.6754457973 18.3798151032
|
||
2 0.8409244087 22.8827171758
|
||
3 1.2017397052 32.7010008393
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.041214945344620
|
||
@@ 6 2 -197.875736333974885
|
||
@@ 6 3 -197.514921037413586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0205 %
|
||
|
||
Double Excitation Contribution : 2.9795 %
|
||
|
||
||T1||/||T2|| : 5.7064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.974743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.040868 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.041678 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.034909 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.062814 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.045296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196998
|
||
|
||
Printed all double excitations greater than 0.034523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7817 %
|
||
|
||
Double Excitation Contribution : 3.2183 %
|
||
|
||
||T1||/||T2|| : 5.4839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.969166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.067954 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051219 |
|
||
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.037028 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.040730 |
|
||
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.036549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.196755
|
||
|
||
Printed all double excitations greater than 0.035879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9202 %
|
||
|
||
Double Excitation Contribution : 5.0798 %
|
||
|
||
||T1||/||T2|| : 4.3227
|
||
|
||
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 | 15 | | 0.953831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | 0.062734 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.053967 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.084123 |
|
||
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.050976 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.061741 |
|
||
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.048622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194854
|
||
|
||
Printed all double excitations greater than 0.045077
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.6566326403 17.8678830602
|
||
2 0.8309798205 22.6121111663
|
||
3 1.1754254670 31.9849539933
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.060028102334257
|
||
@@ 6 2 -197.885680922144729
|
||
@@ 6 3 -197.541235275619442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2394 % / 0.6410 %
|
||
|
||
||T1||/||T2|| : 10.6105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.988438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.022129 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.027689 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.023411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199118
|
||
|
||
|
||
Printed all double excitations greater than 0.018766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2352 % / 0.7149 %
|
||
|
||
||T1||/||T2|| : 10.2103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.983880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.030747 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.020424 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.026365 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.021063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3867 % / 1.2005 %
|
||
|
||
||T1||/||T2|| : 7.8743
|
||
|
||
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 | 15 | | 0.950285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.032766 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | -0.026132 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.027570 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.040489 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.029699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.198406
|
||
|
||
|
||
Printed all double excitations greater than 0.025197
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.6754457973 18.3798151032
|
||
2 0.8409244087 22.8827171758
|
||
3 1.2017397052 32.7010008393
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.041214945344620
|
||
@@ 7 2 -197.875736333974885
|
||
@@ 7 3 -197.514921037413586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0205 %
|
||
|
||
Double Excitation Contribution : 2.9795 %
|
||
|
||
||T1||/||T2|| : 5.7064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.974743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.040868 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.034909 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.041678 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.045296 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.062814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196998
|
||
|
||
Printed all double excitations greater than 0.034523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7817 %
|
||
|
||
Double Excitation Contribution : 3.2183 %
|
||
|
||
||T1||/||T2|| : 5.4839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.969166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.037028 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.040730 |
|
||
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.036549 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051219 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.067954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.196755
|
||
|
||
Printed all double excitations greater than 0.035879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9202 %
|
||
|
||
Double Excitation Contribution : 5.0798 %
|
||
|
||
||T1||/||T2|| : 4.3227
|
||
|
||
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 | 18 | | 0.953831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | 0.062734 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.084123 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.053967 |
|
||
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.050976 |
|
||
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.048622 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.061741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194854
|
||
|
||
Printed all double excitations greater than 0.045077
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.6566326403 17.8678830602
|
||
2 0.8309798205 22.6121111663
|
||
3 1.1754254670 31.9849539933
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.060028102334257
|
||
@@ 7 2 -197.885680922144729
|
||
@@ 7 3 -197.541235275619442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2394 % / 0.6410 %
|
||
|
||
||T1||/||T2|| : 10.6105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.988438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.022129 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.023411 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.027689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199118
|
||
|
||
|
||
Printed all double excitations greater than 0.018766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2352 % / 0.7149 %
|
||
|
||
||T1||/||T2|| : 10.2103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.983880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.020424 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.021063 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.026365 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.030747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3867 % / 1.2005 %
|
||
|
||
||T1||/||T2|| : 7.8743
|
||
|
||
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 | 18 | | 0.950285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.032766 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | -0.026132 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.040489 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.027570 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.029699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.198406
|
||
|
||
|
||
Printed all double excitations greater than 0.025197
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7644433295 20.8015611457
|
||
2 0.7671305259 20.8746834784
|
||
3 1.5602258388 42.4559047536
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.952217413145263
|
||
@@ 8 2 -197.949530216778555
|
||
@@ 8 3 -197.156434903853665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2005 %
|
||
|
||
Double Excitation Contribution : 2.7995 %
|
||
|
||
||T1||/||T2|| : 5.8924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.695725 |
|
||
| 3 6 | 1 1 | 24 | | 0.695725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.041459 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.034376 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.034376 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.041459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.197181
|
||
|
||
Printed all double excitations greater than 0.033463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3310 %
|
||
|
||
Double Excitation Contribution : 2.6690 %
|
||
|
||
||T1||/||T2|| : 6.0388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.696004 |
|
||
| 3 6 | 1 1 | 24 | | 0.696004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040934 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.033006 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.033006 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.040934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.197313
|
||
|
||
Printed all double excitations greater than 0.032674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.4559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9904 %
|
||
|
||
Double Excitation Contribution : 5.0096 %
|
||
|
||
||T1||/||T2|| : 4.3545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 14 | | 0.687807 |
|
||
| 7 2 | 1 1 | 7 | | 0.687809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 6 6 | 3 7 1 1 | 58 30 | 2059 | -0.059857 |
|
||
| 1 6 5 7 | 6 4 1 1 | 48 34 | 2325 | -0.059857 |
|
||
| 6 1 3 1 | 6 13 1 1 | 19 13 | 8848 | -0.046274 |
|
||
| 4 1 5 1 | 1 13 1 2 | 21 26 | 9331 | -0.046274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194926
|
||
|
||
Printed all double excitations greater than 0.044764
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7463489780 20.3091887939
|
||
2 0.7687238848 20.9180409801
|
||
3 1.5473493728 42.1055182904
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.970311764684510
|
||
@@ 8 2 -197.947936857861038
|
||
@@ 8 3 -197.169311369836208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2082 % / 0.6158 %
|
||
|
||
||T1||/||T2|| : 10.9705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.701633 |
|
||
| 3 6 | 1 1 | 24 | | 0.701633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019714 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199174
|
||
|
||
|
||
Printed all double excitations greater than 0.018156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2275 % / 0.6691 %
|
||
|
||
||T1||/||T2|| : 10.5136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.702320 |
|
||
| 3 6 | 1 1 | 24 | | 0.702320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019948 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.019948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.1055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3381 % / 1.2064 %
|
||
|
||
||T1||/||T2|| : 7.9840
|
||
|
||
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 | 14 | | 0.699442 |
|
||
| 7 2 | 1 1 | 7 | | 0.699439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.030852 |
|
||
| 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.030852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198449
|
||
|
||
|
||
Printed all double excitations greater than 0.024856
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.7166607426410962
|
||
Iter. 1: Coupled cluster CC3 energy : -198.7268217306755673
|
||
Iter. 2: Coupled cluster CC3 energy : -198.7266447335828445
|
||
Iter. 3: Coupled cluster CC3 energy : -198.7267531278546073
|
||
Iter. 4: Coupled cluster CC3 energy : -198.7267709574523451
|
||
Iter. 5: Coupled cluster CC3 energy : -198.7267682484975069
|
||
Iter. 6: Coupled cluster CC3 energy : -198.7267683127191447
|
||
Iter. 7: Coupled cluster CC3 energy : -198.7267683571556347
|
||
Iter. 8: Coupled cluster CC3 energy : -198.7267683433507557
|
||
Iter. 9: Coupled cluster CC3 energy : -198.7267683424433358
|
||
|
||
CC3 energy converged to within 0.10D-07 is -198.726768342443
|
||
Final 2-norm of the CC vector function: 5.41666075D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.2330905829
|
||
|
||
Total RSTAR energy: -198.7166607426
|
||
|
||
Total CC3 energy: -198.7267683424
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
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= 1.230020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9905916432 26.9553697990
|
||
2 1.0898425530 29.6561244381
|
||
3 1.2302728838 33.4774281237
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.736176699217538
|
||
@@ 1 2 -197.636925789441364
|
||
@@ 1 3 -197.496495458660718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0173 %
|
||
|
||
Double Excitation Contribution : 2.9827 %
|
||
|
||
||T1||/||T2|| : 5.7032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.691831 |
|
||
| 7 7 | 1 1 | 62 | | 0.691831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037232 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037232 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.050863 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.050863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196995
|
||
|
||
Printed all double excitations greater than 0.034541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0751 %
|
||
|
||
Double Excitation Contribution : 3.9249 %
|
||
|
||
||T1||/||T2|| : 4.9475
|
||
|
||
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 | 14 | | -0.208296 |
|
||
| 6 6 | 1 1 | 55 | | 0.651238 |
|
||
| 7 7 | 1 1 | 62 | | 0.651238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.049559 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.072347 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.049559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.196036
|
||
|
||
Printed all double excitations greater than 0.039623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9523 %
|
||
|
||
Double Excitation Contribution : 4.0477 %
|
||
|
||
||T1||/||T2|| : 4.8688
|
||
|
||
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 | 14 | | 0.938296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.044043 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.053137 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.053137 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | 0.052245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.195910
|
||
|
||
Printed all double excitations greater than 0.040238
|
||
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= 1.230273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990592 26.955381
|
||
2 1.089843 29.656141
|
||
3 1.230273 33.477441
|
||
|
||
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 -197.496494981423268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0173 %
|
||
|
||
Double Excitation Contribution : 2.9827 %
|
||
|
||
||T1||/||T2|| : 5.7032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.691831 |
|
||
| 7 7 | 1 1 | 62 | | 0.691831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037232 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037232 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.050863 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.050863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196995
|
||
|
||
Printed all double excitations greater than 0.034541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0751 %
|
||
|
||
Double Excitation Contribution : 3.9249 %
|
||
|
||
||T1||/||T2|| : 4.9475
|
||
|
||
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 | 14 | | -0.208296 |
|
||
| 6 6 | 1 1 | 55 | | 0.651238 |
|
||
| 7 7 | 1 1 | 62 | | 0.651238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.049559 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.072346 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.049559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.196036
|
||
|
||
Printed all double excitations greater than 0.039623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9523 %
|
||
|
||
Double Excitation Contribution : 4.0477 %
|
||
|
||
||T1||/||T2|| : 4.8688
|
||
|
||
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 | 14 | | 0.938296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.044043 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.053137 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.053137 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | 0.052245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.195910
|
||
|
||
Printed all double excitations greater than 0.040238
|
||
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= 1.089843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990451 26.951547
|
||
2 1.089647 29.650806
|
||
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= 1.089647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990451 26.951539
|
||
2 1.089647 29.650794
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.637121671684355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0337 %
|
||
|
||
Double Excitation Contribution : 2.9663 %
|
||
|
||
||T1||/||T2|| : 5.7194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.691894 |
|
||
| 7 7 | 1 1 | 62 | | 0.691894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037119 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037119 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.050615 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.050615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197011
|
||
|
||
Printed all double excitations greater than 0.034446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1067 %
|
||
|
||
Double Excitation Contribution : 3.8933 %
|
||
|
||
||T1||/||T2|| : 4.9684
|
||
|
||
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 | 14 | | -0.208158 |
|
||
| 6 6 | 1 1 | 55 | | 0.651419 |
|
||
| 7 7 | 1 1 | 62 | | 0.651419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.049266 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.071815 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.049266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.196068
|
||
|
||
Printed all double excitations greater than 0.039463
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.990451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990358 26.949014
|
||
|
||
Converged root to diff. 0.000093 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.736410269050026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0444 %
|
||
|
||
Double Excitation Contribution : 2.9556 %
|
||
|
||
||T1||/||T2|| : 5.7301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.691934 |
|
||
| 7 7 | 1 1 | 62 | | 0.691934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037045 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037045 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.050457 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.050457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197022
|
||
|
||
Printed all double excitations greater than 0.034384
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.164122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9259908041 25.1974915462
|
||
2 0.9646438421 26.2492942143
|
||
3 1.1655249772 31.7155479600
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.800777538307443
|
||
@@ 1 2 -197.762124500300388
|
||
@@ 1 3 -197.561243365274777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3570 % / 0.3790 %
|
||
|
||
||T1||/||T2|| : 11.6133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.673693 |
|
||
| 7 7 | 1 1 | 62 | | 0.673693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.030970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
|
||
Printed all single excitations greater than 0.199263
|
||
|
||
|
||
Printed all double excitations greater than 0.017158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2274 % / 0.7018 %
|
||
|
||
||T1||/||T2|| : 10.3254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.693997 |
|
||
| 7 7 | 1 1 | 62 | | -0.693997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.038754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3237 % / 0.8640 %
|
||
|
||
||T1||/||T2|| : 9.1211
|
||
|
||
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 | 14 | | 0.951944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.026768 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.026768 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.031181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021796
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.165525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.925994 25.197572
|
||
2 0.964647 26.249377
|
||
3 1.165529 31.715644
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.561239833343308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3570 % / 0.3790 %
|
||
|
||
||T1||/||T2|| : 11.6133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.673692 |
|
||
| 7 7 | 1 1 | 62 | | 0.673692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.030970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
|
||
Printed all single excitations greater than 0.199263
|
||
|
||
|
||
Printed all double excitations greater than 0.017158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2274 % / 0.7018 %
|
||
|
||
||T1||/||T2|| : 10.3254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.693997 |
|
||
| 7 7 | 1 1 | 62 | | -0.693997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.038754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3237 % / 0.8640 %
|
||
|
||
||T1||/||T2|| : 9.1211
|
||
|
||
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 | 14 | | 0.951944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.026768 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.026768 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.031181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021796
|
||
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= 0.964647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.925737 25.190592
|
||
2 0.964419 26.243179
|
||
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= 0.964419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.925737 25.190580
|
||
2 0.964419 26.243167
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.762349671507934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3536 % / 0.3770 %
|
||
|
||
||T1||/||T2|| : 11.6564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.673721 |
|
||
| 7 7 | 1 1 | 62 | | 0.673721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.030718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.199268
|
||
|
||
|
||
Printed all double excitations greater than 0.017095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2258 % / 0.6964 %
|
||
|
||
||T1||/||T2|| : 10.3651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.694031 |
|
||
| 7 7 | 1 1 | 62 | | -0.694031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.038463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019206
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.925737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.925697 25.189497
|
||
|
||
Converged root to diff. 0.000040 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.801071336672095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3530 % / 0.3766 %
|
||
|
||
||T1||/||T2|| : 11.6641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.673725 |
|
||
| 7 7 | 1 1 | 62 | | 0.673725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.030677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.199269
|
||
|
||
|
||
Printed all double excitations greater than 0.017084
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.254479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6322537674 17.2045001829
|
||
2 1.0326590753 28.1000828560
|
||
3 1.2535966432 34.1120999033
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.094514575044570
|
||
@@ 2 2 -197.694109267139282
|
||
@@ 2 3 -197.473171699210781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1913 %
|
||
|
||
Double Excitation Contribution : 3.8087 %
|
||
|
||
||T1||/||T2|| : 5.0255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.969954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043918 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058192 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074845 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.041410 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196154
|
||
|
||
Printed all double excitations greater than 0.039032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8405 %
|
||
|
||
Double Excitation Contribution : 3.1595 %
|
||
|
||
||T1||/||T2|| : 5.5363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.937780 |
|
||
| 5 6 | 3 1 | 40 | | -0.237500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.052890 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.039748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.196815
|
||
|
||
Printed all double excitations greater than 0.035550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3299 %
|
||
|
||
Double Excitation Contribution : 6.6701 %
|
||
|
||
||T1||/||T2|| : 3.7406
|
||
|
||
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 | 15 | | -0.942486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | 0.056108 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.069009 |
|
||
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.055069 |
|
||
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | 0.058193 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.103321 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.070127 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.082614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.193215
|
||
|
||
Printed all double excitations greater than 0.051653
|
||
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= 1.253597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.632251 17.204438
|
||
2 1.032659 28.100090
|
||
3 1.253596 34.112074
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.473172647277778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1912 %
|
||
|
||
Double Excitation Contribution : 3.8088 %
|
||
|
||
||T1||/||T2|| : 5.0255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.969954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043918 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058192 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074845 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.041410 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196154
|
||
|
||
Printed all double excitations greater than 0.039032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8405 %
|
||
|
||
Double Excitation Contribution : 3.1595 %
|
||
|
||
||T1||/||T2|| : 5.5363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.937781 |
|
||
| 5 6 | 3 1 | 40 | | -0.237500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.052890 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.039748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.196815
|
||
|
||
Printed all double excitations greater than 0.035550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3299 %
|
||
|
||
Double Excitation Contribution : 6.6701 %
|
||
|
||
||T1||/||T2|| : 3.7406
|
||
|
||
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 | 15 | | -0.942486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | 0.056108 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.069009 |
|
||
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.055069 |
|
||
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | 0.058193 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.103321 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.070127 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.082614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.193215
|
||
|
||
Printed all double excitations greater than 0.051653
|
||
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= 1.032659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631844 17.193340
|
||
2 1.032781 28.103399
|
||
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= 1.032781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631844 17.193347
|
||
2 1.032781 28.103398
|
||
|
||
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 -197.693987445973505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2431 %
|
||
|
||
Double Excitation Contribution : 3.7569 %
|
||
|
||
||T1||/||T2|| : 5.0614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.970258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043525 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057762 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.073952 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.041027 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.060659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196207
|
||
|
||
Printed all double excitations greater than 0.038765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8706 %
|
||
|
||
Double Excitation Contribution : 3.1294 %
|
||
|
||
||T1||/||T2|| : 5.5637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.938012 |
|
||
| 5 6 | 3 1 | 40 | | -0.237382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.052030 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.038973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.196846
|
||
|
||
Printed all double excitations greater than 0.035380
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.631844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631267 17.177642
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.631267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631266 17.177615
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.095502587951586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3203 %
|
||
|
||
Double Excitation Contribution : 3.6797 %
|
||
|
||
||T1||/||T2|| : 5.1163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.970713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.042932 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057111 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.072633 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.040445 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.059329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196286
|
||
|
||
Printed all double excitations greater than 0.038365
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 1.214356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5996164765 16.3163943198
|
||
2 0.9758412593 26.5539914356
|
||
3 1.2136100674 33.0240098251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.127151865976401
|
||
@@ 2 2 -197.750927083113339
|
||
@@ 2 3 -197.513158275042059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8458 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3138 % / 0.8404 %
|
||
|
||
||T1||/||T2|| : 9.2541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.969620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.036695 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.026132 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198842
|
||
|
||
|
||
Printed all double excitations greater than 0.021487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2406 % / 0.7728 %
|
||
|
||
||T1||/||T2|| : 9.8829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.933648 |
|
||
| 5 6 | 3 1 | 40 | | -0.246153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.023112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198984
|
||
|
||
|
||
Printed all double excitations greater than 0.020134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4777 % / 1.6158 %
|
||
|
||
||T1||/||T2|| : 6.8386
|
||
|
||
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 | 15 | | -0.889366 |
|
||
| 2 1 | 1 2 | 8 | | -0.327396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.032544 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.061033 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.032320 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.032424 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.041212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.197895
|
||
|
||
|
||
Printed all double excitations greater than 0.028938
|
||
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= 1.213610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599614 16.316318
|
||
2 0.975841 26.553980
|
||
3 1.213608 33.023953
|
||
|
||
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 -197.513160347134544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8458 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3138 % / 0.8404 %
|
||
|
||
||T1||/||T2|| : 9.2540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.969621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.036695 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.026132 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198842
|
||
|
||
|
||
Printed all double excitations greater than 0.021487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2406 % / 0.7728 %
|
||
|
||
||T1||/||T2|| : 9.8829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.933649 |
|
||
| 5 6 | 3 1 | 40 | | -0.246154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.023111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198984
|
||
|
||
|
||
Printed all double excitations greater than 0.020134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4777 % / 1.6158 %
|
||
|
||
||T1||/||T2|| : 6.8386
|
||
|
||
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 | 15 | | -0.889367 |
|
||
| 2 1 | 1 2 | 8 | | -0.327396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.032544 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.061033 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.032320 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.032424 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.041212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.197895
|
||
|
||
|
||
Printed all double excitations greater than 0.028938
|
||
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= 0.975841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599185 16.304663
|
||
2 0.975942 26.556736
|
||
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= 0.975942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599186 16.304672
|
||
2 0.975942 26.556737
|
||
|
||
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 -197.750826186051967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3091 % / 0.8285 %
|
||
|
||
||T1||/||T2|| : 9.3222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.969801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.036233 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025690 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198859
|
||
|
||
|
||
Printed all double excitations greater than 0.021332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2380 % / 0.7648 %
|
||
|
||
||T1||/||T2|| : 9.9361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.933840 |
|
||
| 5 6 | 3 1 | 40 | | -0.246128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.022661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198995
|
||
|
||
|
||
Printed all double excitations greater than 0.020027
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.599186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598652 16.290148
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.598652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598651 16.290111
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.128117770930629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8843 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3029 % / 0.8128 %
|
||
|
||
||T1||/||T2|| : 9.4141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.970025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.035620 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025116 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198881
|
||
|
||
|
||
Printed all double excitations greater than 0.021126
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.254479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6322537674 17.2045001829
|
||
2 1.0326590753 28.1000828560
|
||
3 1.2535966432 34.1120999033
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.094514575044570
|
||
@@ 3 2 -197.694109267139282
|
||
@@ 3 3 -197.473171699210781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1913 %
|
||
|
||
Double Excitation Contribution : 3.8087 %
|
||
|
||
||T1||/||T2|| : 5.0255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.969954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058192 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061562 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074845 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.041410 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196154
|
||
|
||
Printed all double excitations greater than 0.039032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8405 %
|
||
|
||
Double Excitation Contribution : 3.1595 %
|
||
|
||
||T1||/||T2|| : 5.5363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.937780 |
|
||
| 5 7 | 3 1 | 43 | | -0.237500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.039748 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.052890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.196815
|
||
|
||
Printed all double excitations greater than 0.035550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3299 %
|
||
|
||
Double Excitation Contribution : 6.6701 %
|
||
|
||
||T1||/||T2|| : 3.7406
|
||
|
||
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 | 18 | | -0.942486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | 0.056108 |
|
||
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.055069 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.069009 |
|
||
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | 0.058193 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.082614 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.103321 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.070127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.193215
|
||
|
||
Printed all double excitations greater than 0.051653
|
||
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= 1.253597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.632251 17.204438
|
||
2 1.032659 28.100090
|
||
3 1.253596 34.112074
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.473172647277750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1912 %
|
||
|
||
Double Excitation Contribution : 3.8088 %
|
||
|
||
||T1||/||T2|| : 5.0255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.969954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058192 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061562 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074845 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.041410 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196154
|
||
|
||
Printed all double excitations greater than 0.039032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8405 %
|
||
|
||
Double Excitation Contribution : 3.1595 %
|
||
|
||
||T1||/||T2|| : 5.5363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.937781 |
|
||
| 5 7 | 3 1 | 43 | | -0.237500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.039748 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.052890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.196815
|
||
|
||
Printed all double excitations greater than 0.035550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3299 %
|
||
|
||
Double Excitation Contribution : 6.6701 %
|
||
|
||
||T1||/||T2|| : 3.7406
|
||
|
||
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 | 18 | | -0.942486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | 0.056108 |
|
||
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.055069 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.069009 |
|
||
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | 0.058193 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.082614 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.103321 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.070127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.193215
|
||
|
||
Printed all double excitations greater than 0.051653
|
||
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= 1.032659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631844 17.193340
|
||
2 1.032781 28.103399
|
||
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= 1.032781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631844 17.193347
|
||
2 1.032781 28.103398
|
||
|
||
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 -197.693987445973505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2431 %
|
||
|
||
Double Excitation Contribution : 3.7569 %
|
||
|
||
||T1||/||T2|| : 5.0614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.970258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057762 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.060659 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.073952 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.041027 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196207
|
||
|
||
Printed all double excitations greater than 0.038765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8706 %
|
||
|
||
Double Excitation Contribution : 3.1294 %
|
||
|
||
||T1||/||T2|| : 5.5637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.938012 |
|
||
| 5 7 | 3 1 | 43 | | -0.237382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.038973 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.052030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.196846
|
||
|
||
Printed all double excitations greater than 0.035380
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.631844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631267 17.177642
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.631267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631266 17.177615
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.095502587951586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3203 %
|
||
|
||
Double Excitation Contribution : 3.6797 %
|
||
|
||
||T1||/||T2|| : 5.1163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.970713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057111 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.059329 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.072633 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.040445 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.042932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196286
|
||
|
||
Printed all double excitations greater than 0.038365
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 1.214356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5996164765 16.3163943198
|
||
2 0.9758412593 26.5539914356
|
||
3 1.2136100674 33.0240098251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.127151865976401
|
||
@@ 3 2 -197.750927083113339
|
||
@@ 3 3 -197.513158275042059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8458 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3138 % / 0.8404 %
|
||
|
||
||T1||/||T2|| : 9.2541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.969620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029542 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.036695 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.026132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198842
|
||
|
||
|
||
Printed all double excitations greater than 0.021487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2406 % / 0.7728 %
|
||
|
||
||T1||/||T2|| : 9.8829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.933648 |
|
||
| 5 7 | 3 1 | 43 | | -0.246153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.023112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198984
|
||
|
||
|
||
Printed all double excitations greater than 0.020134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4777 % / 1.6158 %
|
||
|
||
||T1||/||T2|| : 6.8386
|
||
|
||
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 | 18 | | -0.889366 |
|
||
| 3 1 | 1 2 | 8 | | -0.327396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.032544 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.041212 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.061033 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.032320 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.032424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.197895
|
||
|
||
|
||
Printed all double excitations greater than 0.028938
|
||
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= 1.213610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599614 16.316318
|
||
2 0.975841 26.553980
|
||
3 1.213608 33.023953
|
||
|
||
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 -197.513160347134544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8458 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3138 % / 0.8404 %
|
||
|
||
||T1||/||T2|| : 9.2540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.969621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029542 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.036695 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.026132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198842
|
||
|
||
|
||
Printed all double excitations greater than 0.021487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2406 % / 0.7728 %
|
||
|
||
||T1||/||T2|| : 9.8829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.933649 |
|
||
| 5 7 | 3 1 | 43 | | -0.246154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.023111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198984
|
||
|
||
|
||
Printed all double excitations greater than 0.020134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4777 % / 1.6158 %
|
||
|
||
||T1||/||T2|| : 6.8386
|
||
|
||
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 | 18 | | -0.889367 |
|
||
| 3 1 | 1 2 | 8 | | -0.327396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.032544 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.041212 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.061033 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.032320 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.032424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.197895
|
||
|
||
|
||
Printed all double excitations greater than 0.028938
|
||
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= 0.975841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599185 16.304663
|
||
2 0.975942 26.556736
|
||
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= 0.975942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599186 16.304672
|
||
2 0.975942 26.556737
|
||
|
||
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 -197.750826186051967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3091 % / 0.8285 %
|
||
|
||
||T1||/||T2|| : 9.3222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.969801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029110 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.036233 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198859
|
||
|
||
|
||
Printed all double excitations greater than 0.021332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2380 % / 0.7648 %
|
||
|
||
||T1||/||T2|| : 9.9361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.933840 |
|
||
| 5 7 | 3 1 | 43 | | -0.246128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.022661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198995
|
||
|
||
|
||
Printed all double excitations greater than 0.020027
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.599186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598652 16.290148
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.598652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598651 16.290111
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.128117770930629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8843 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3029 % / 0.8128 %
|
||
|
||
||T1||/||T2|| : 9.4141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.970025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028543 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.035620 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198881
|
||
|
||
|
||
Printed all double excitations greater than 0.021126
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
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= 1.334728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9876956130 26.8765648074
|
||
2 0.9907066071 26.9584981244
|
||
3 1.3328720438 36.2692932875
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.739072729461043
|
||
@@ 4 2 -197.736061735371777
|
||
@@ 4 3 -197.393896298609008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8025 %
|
||
|
||
Double Excitation Contribution : 3.1975 %
|
||
|
||
||T1||/||T2|| : 5.5022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.689847 |
|
||
| 7 6 | 1 1 | 24 | | -0.689847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045630 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.045630 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.045630 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
Printed all double excitations greater than 0.035763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4147 %
|
||
|
||
Double Excitation Contribution : 3.5853 %
|
||
|
||
||T1||/||T2|| : 5.1857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.689678 |
|
||
| 7 6 | 1 1 | 24 | | 0.689678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.053582 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.048235 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.048235 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.053582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.196382
|
||
|
||
Printed all double excitations greater than 0.037870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2051 %
|
||
|
||
Double Excitation Contribution : 8.7949 %
|
||
|
||
||T1||/||T2|| : 3.2203
|
||
|
||
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 | 14 | | 0.671521 |
|
||
| 3 2 | 1 1 | 7 | | 0.671522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.086903 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.094544 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.091926 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.091926 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.094544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.191003
|
||
|
||
Printed all double excitations greater than 0.059312
|
||
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= 1.332872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.987693 26.876484
|
||
2 0.990704 26.958424
|
||
3 1.332872 36.269302
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.393895964815357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8025 %
|
||
|
||
Double Excitation Contribution : 3.1975 %
|
||
|
||
||T1||/||T2|| : 5.5022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.689847 |
|
||
| 7 6 | 1 1 | 24 | | -0.689847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045630 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.045630 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.045630 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
Printed all double excitations greater than 0.035763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4147 %
|
||
|
||
Double Excitation Contribution : 3.5853 %
|
||
|
||
||T1||/||T2|| : 5.1857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.689678 |
|
||
| 7 6 | 1 1 | 24 | | 0.689678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.053582 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.048235 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.048235 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.053582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.196382
|
||
|
||
Printed all double excitations greater than 0.037870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2051 %
|
||
|
||
Double Excitation Contribution : 8.7949 %
|
||
|
||
||T1||/||T2|| : 3.2203
|
||
|
||
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 | 14 | | 0.671522 |
|
||
| 3 2 | 1 1 | 7 | | 0.671522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.086903 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.094544 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.091926 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.091926 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.094544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.191003
|
||
|
||
Printed all double excitations greater than 0.059312
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.990704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.987309 26.866045
|
||
2 0.990360 26.949062
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.990360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.987309 26.866033
|
||
2 0.990359 26.949051
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.736408916365775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8472 %
|
||
|
||
Double Excitation Contribution : 3.1528 %
|
||
|
||
||T1||/||T2|| : 5.5423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.690017 |
|
||
| 7 6 | 1 1 | 24 | | -0.690017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045045 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.045045 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.045045 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.196822
|
||
|
||
Printed all double excitations greater than 0.035512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4682 %
|
||
|
||
Double Excitation Contribution : 3.5318 %
|
||
|
||
||T1||/||T2|| : 5.2263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.689876 |
|
||
| 7 6 | 1 1 | 24 | | 0.689876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.052982 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.047630 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.047630 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.052982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196436
|
||
|
||
Printed all double excitations greater than 0.037586
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.987309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.987305 26.865926
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.739463713253770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8472 %
|
||
|
||
Double Excitation Contribution : 3.1528 %
|
||
|
||
||T1||/||T2|| : 5.5423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.690017 |
|
||
| 7 6 | 1 1 | 24 | | -0.690017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045045 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.045045 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.045045 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.196822
|
||
|
||
Printed all double excitations greater than 0.035512
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
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= 1.323452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9648435356 26.2547281504
|
||
2 0.9880306178 26.8856807517
|
||
3 1.3235125998 36.0146098590
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.761924806818996
|
||
@@ 4 2 -197.738737724661348
|
||
@@ 4 3 -197.403255742676635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2289 % / 0.7067 %
|
||
|
||
||T1||/||T2|| : 10.2901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.693973 |
|
||
| 7 6 | 1 1 | 24 | | 0.693973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021482 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.019345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2441 % / 0.8467 %
|
||
|
||
||T1||/||T2|| : 9.5222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.697480 |
|
||
| 7 6 | 1 1 | 24 | | -0.697480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.025644 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.025644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4386 % / 1.6444 %
|
||
|
||
||T1||/||T2|| : 6.8563
|
||
|
||
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 | 14 | | 0.691193 |
|
||
| 3 2 | 1 1 | 7 | | 0.691168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.043788 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.043790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.197906
|
||
|
||
|
||
Printed all double excitations greater than 0.028865
|
||
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= 1.323513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964844 26.254732
|
||
2 0.988031 26.885685
|
||
3 1.323513 36.014615
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.403255550821655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2289 % / 0.7067 %
|
||
|
||
||T1||/||T2|| : 10.2901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.693973 |
|
||
| 7 6 | 1 1 | 24 | | 0.693973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021482 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.019345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2441 % / 0.8467 %
|
||
|
||
||T1||/||T2|| : 9.5222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.697480 |
|
||
| 7 6 | 1 1 | 24 | | -0.697480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.025644 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.025644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4386 % / 1.6444 %
|
||
|
||
||T1||/||T2|| : 6.8563
|
||
|
||
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 | 14 | | 0.691193 |
|
||
| 3 2 | 1 1 | 7 | | 0.691168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.043788 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.043790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.197906
|
||
|
||
|
||
Printed all double excitations greater than 0.028865
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.988031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964445 26.243875
|
||
2 0.987665 26.875733
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.987665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964444 26.243855
|
||
2 0.987664 26.875712
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.739104062719491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2261 % / 0.6969 %
|
||
|
||
||T1||/||T2|| : 10.3608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.694029 |
|
||
| 7 6 | 1 1 | 24 | | 0.694029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021199 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199075
|
||
|
||
|
||
Printed all double excitations greater than 0.019214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2408 % / 0.8336 %
|
||
|
||
||T1||/||T2|| : 9.5956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.697541 |
|
||
| 7 6 | 1 1 | 24 | | -0.697541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.025343 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.025343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
|
||
Printed all double excitations greater than 0.020731
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.964444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964423 26.243282
|
||
|
||
Converged root to diff. 0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.762345462346957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2259 % / 0.6963 %
|
||
|
||
||T1||/||T2|| : 10.3653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.694031 |
|
||
| 7 6 | 1 1 | 24 | | 0.694031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021186 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019206
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
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= 1.126861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7666791788 20.8624017001
|
||
2 0.8132049389 22.1284320341
|
||
3 1.1286289408 30.7115557392
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.960089163644682
|
||
@@ 5 2 -197.913563403532663
|
||
@@ 5 3 -197.598139401620557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6431 %
|
||
|
||
Double Excitation Contribution : 3.3569 %
|
||
|
||
||T1||/||T2|| : 5.3656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.693685 |
|
||
| 3 7 | 1 1 | 63 | | -0.693685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.036866 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055831 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.050976 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.055831 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.036866 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.050976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.196614
|
||
|
||
Printed all double excitations greater than 0.036643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3248 %
|
||
|
||
Double Excitation Contribution : 3.6752 %
|
||
|
||
||T1||/||T2|| : 5.1195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.690069 |
|
||
| 3 7 | 1 1 | 63 | | 0.690069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055913 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.040719 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.049224 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.040719 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.055913 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.049224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196290
|
||
|
||
Printed all double excitations greater than 0.038342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7963 %
|
||
|
||
Double Excitation Contribution : 4.2037 %
|
||
|
||
||T1||/||T2|| : 4.7737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.961657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.057691 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.065300 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.055584 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.055584 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.054867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.195751
|
||
|
||
Printed all double excitations greater than 0.041006
|
||
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= 1.128629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766682 20.862482
|
||
2 0.813209 22.128533
|
||
3 1.128633 30.711656
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.598135711675894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6431 %
|
||
|
||
Double Excitation Contribution : 3.3569 %
|
||
|
||
||T1||/||T2|| : 5.3656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.693685 |
|
||
| 3 7 | 1 1 | 63 | | -0.693685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.036866 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055831 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.050976 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.055831 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.036866 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.050976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.196614
|
||
|
||
Printed all double excitations greater than 0.036643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3248 %
|
||
|
||
Double Excitation Contribution : 3.6752 %
|
||
|
||
||T1||/||T2|| : 5.1195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.690069 |
|
||
| 3 7 | 1 1 | 63 | | 0.690069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055913 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.040719 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.049224 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.040719 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.055913 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.049224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196290
|
||
|
||
Printed all double excitations greater than 0.038342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7963 %
|
||
|
||
Double Excitation Contribution : 4.2037 %
|
||
|
||
||T1||/||T2|| : 4.7737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.961657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.057691 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.065300 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.055584 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.055584 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.054867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.195751
|
||
|
||
Printed all double excitations greater than 0.041006
|
||
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= 0.813209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766318 20.852583
|
||
2 0.812740 22.115771
|
||
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= 0.812740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766318 20.852565
|
||
2 0.812739 22.115749
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.914029507024253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6871 %
|
||
|
||
Double Excitation Contribution : 3.3129 %
|
||
|
||
||T1||/||T2|| : 5.4023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.693845 |
|
||
| 3 7 | 1 1 | 63 | | -0.693845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055392 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.050497 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.055392 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.050497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.196659
|
||
|
||
Printed all double excitations greater than 0.036403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3774 %
|
||
|
||
Double Excitation Contribution : 3.6226 %
|
||
|
||
||T1||/||T2|| : 5.1579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.690262 |
|
||
| 3 7 | 1 1 | 63 | | 0.690262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055415 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.040240 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.048703 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.040240 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.055415 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.048703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196344
|
||
|
||
Printed all double excitations greater than 0.038066
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.766318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766275 20.851405
|
||
|
||
Converged root to diff. 0.000043 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.960493279792729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6927 %
|
||
|
||
Double Excitation Contribution : 3.3073 %
|
||
|
||
||T1||/||T2|| : 5.4070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.693866 |
|
||
| 3 7 | 1 1 | 63 | | -0.693866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055335 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.050445 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.055335 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.050445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.196665
|
||
|
||
Printed all double excitations greater than 0.036372
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
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= 1.090122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7185847504 19.5536857317
|
||
2 0.7489816245 20.3808267493
|
||
3 1.0923330474 29.7238942392
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.008183592002155
|
||
@@ 5 2 -197.977786717985879
|
||
@@ 5 3 -197.634435295000031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2853 % / 0.5875 %
|
||
|
||
||T1||/||T2|| : 10.6575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.696010 |
|
||
| 3 7 | 1 1 | 63 | | 0.696010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022835 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199125
|
||
|
||
|
||
Printed all double excitations greater than 0.018684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2523 % / 0.7438 %
|
||
|
||
||T1||/||T2|| : 9.9697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.700977 |
|
||
| 3 7 | 1 1 | 63 | | 0.700977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.020823 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.023513 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.020823 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.019961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3711 % / 0.8535 %
|
||
|
||
||T1||/||T2|| : 8.9811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.964174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | 0.025880 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.024567 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.027539 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.024567 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.027539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022132
|
||
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= 1.092333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.718590 19.553838
|
||
2 0.748987 20.380981
|
||
3 1.092340 29.724072
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.634428763162560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2853 % / 0.5875 %
|
||
|
||
||T1||/||T2|| : 10.6575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.696010 |
|
||
| 3 7 | 1 1 | 63 | | 0.696010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022835 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199125
|
||
|
||
|
||
Printed all double excitations greater than 0.018684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2523 % / 0.7438 %
|
||
|
||
||T1||/||T2|| : 9.9697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.700977 |
|
||
| 3 7 | 1 1 | 63 | | 0.700977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.020823 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.023513 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.020823 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.019961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3711 % / 0.8535 %
|
||
|
||
||T1||/||T2|| : 8.9811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.964174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | 0.025880 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.024567 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.027539 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.024567 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.027539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022132
|
||
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= 0.748987
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.718121 19.541067
|
||
2 0.748561 20.369381
|
||
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= 0.748561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.718120 19.541043
|
||
2 0.748560 20.369356
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.978208243624920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2811 % / 0.5790 %
|
||
|
||
||T1||/||T2|| : 10.7363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.696056 |
|
||
| 3 7 | 1 1 | 63 | | 0.696056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022526 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199138
|
||
|
||
|
||
Printed all double excitations greater than 0.018548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2486 % / 0.7330 %
|
||
|
||
||T1||/||T2|| : 10.0438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.701031 |
|
||
| 3 7 | 1 1 | 63 | | 0.701031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.020602 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.023186 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.020602 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019815
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.718120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.718087 19.540140
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.008681405558690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2808 % / 0.5783 %
|
||
|
||
||T1||/||T2|| : 10.7424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.696060 |
|
||
| 3 7 | 1 1 | 63 | | 0.696060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022506 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.018538
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.201740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6775760328 18.4377817593
|
||
2 0.8431612096 22.9435836250
|
||
3 1.2001638255 32.6581189700
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.049192309668854
|
||
@@ 6 2 -197.883607132856582
|
||
@@ 6 3 -197.526604516964284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3577 %
|
||
|
||
Double Excitation Contribution : 3.6423 %
|
||
|
||
||T1||/||T2|| : 5.1435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.971624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.046127 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046849 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.040288 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.073358 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.054663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196324
|
||
|
||
Printed all double excitations greater than 0.038169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9959 %
|
||
|
||
Double Excitation Contribution : 4.0041 %
|
||
|
||
||T1||/||T2|| : 4.8964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.965465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.078947 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.061476 |
|
||
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.042036 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.046029 |
|
||
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.195955
|
||
|
||
Printed all double excitations greater than 0.040020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1637 %
|
||
|
||
Double Excitation Contribution : 7.8363 %
|
||
|
||
||T1||/||T2|| : 3.4295
|
||
|
||
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 | 15 | | 0.939197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | 0.069778 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.091227 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.134595 |
|
||
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.057699 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.074736 |
|
||
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.060362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.192004
|
||
|
||
Printed all double excitations greater than 0.055987
|
||
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= 1.200164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677573 18.437697
|
||
2 0.843158 22.943499
|
||
3 1.200163 32.658089
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.526605607049561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3577 %
|
||
|
||
Double Excitation Contribution : 3.6423 %
|
||
|
||
||T1||/||T2|| : 5.1435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.971624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.046127 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046849 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.040288 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.073358 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.054663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196324
|
||
|
||
Printed all double excitations greater than 0.038169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9959 %
|
||
|
||
Double Excitation Contribution : 4.0041 %
|
||
|
||
||T1||/||T2|| : 4.8964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.965465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.078947 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.061476 |
|
||
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.042036 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.046029 |
|
||
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.195955
|
||
|
||
Printed all double excitations greater than 0.040020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1637 %
|
||
|
||
Double Excitation Contribution : 7.8363 %
|
||
|
||
||T1||/||T2|| : 3.4295
|
||
|
||
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 | 15 | | 0.939197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | 0.069778 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.091227 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.134595 |
|
||
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.057699 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.074736 |
|
||
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.060362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.192004
|
||
|
||
Printed all double excitations greater than 0.055987
|
||
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= 0.843158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677094 18.424675
|
||
2 0.842697 22.930947
|
||
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= 0.842697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677094 18.424655
|
||
2 0.842696 22.930927
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.884072250501845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4186 %
|
||
|
||
Double Excitation Contribution : 3.5814 %
|
||
|
||
||T1||/||T2|| : 5.1887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.971912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.045663 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046356 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.039759 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.072287 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.053658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196386
|
||
|
||
Printed all double excitations greater than 0.037849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0705 %
|
||
|
||
Double Excitation Contribution : 3.9295 %
|
||
|
||
||T1||/||T2|| : 4.9446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.965818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.077842 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.060398 |
|
||
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.041593 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.045524 |
|
||
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.196031
|
||
|
||
Printed all double excitations greater than 0.039646
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.677094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676914 18.419774
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.676914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676914 18.419767
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.049854350464301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4431 %
|
||
|
||
Double Excitation Contribution : 3.5569 %
|
||
|
||
||T1||/||T2|| : 5.2071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.972032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.045473 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046164 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.039553 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.071857 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.053259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196411
|
||
|
||
Printed all double excitations greater than 0.037720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 1.175425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6593421831 17.9416134711
|
||
2 0.8339095275 22.6918325492
|
||
3 1.1742359136 31.9525845986
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.067426159308951
|
||
@@ 6 2 -197.892858814943139
|
||
@@ 6 3 -197.552532428823895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2945 % / 0.7874 %
|
||
|
||
||T1||/||T2|| : 9.5620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.987479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025196 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.032604 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.021407 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.028055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2943 % / 0.8919 %
|
||
|
||
||T1||/||T2|| : 9.1272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.982807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.036113 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.025075 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.031468 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.023790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198810
|
||
|
||
|
||
Printed all double excitations greater than 0.021782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5569 % / 1.8813 %
|
||
|
||
||T1||/||T2|| : 6.3256
|
||
|
||
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 | 15 | | 0.945622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.037067 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.046369 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.064477 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.036317 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.032452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
|
||
Printed all double excitations greater than 0.031230
|
||
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= 1.174236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.659339 17.941514
|
||
2 0.833906 22.691728
|
||
3 1.174232 31.952478
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.552536341704041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2945 % / 0.7874 %
|
||
|
||
||T1||/||T2|| : 9.5620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.987479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025196 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.032604 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.021407 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.028055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2943 % / 0.8919 %
|
||
|
||
||T1||/||T2|| : 9.1272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.982807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.036114 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.025075 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.031468 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.023790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198810
|
||
|
||
|
||
Printed all double excitations greater than 0.021782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5569 % / 1.8813 %
|
||
|
||
||T1||/||T2|| : 6.3256
|
||
|
||
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 | 15 | | 0.945623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.037067 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.046369 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.064477 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.036317 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.032452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
|
||
Printed all double excitations greater than 0.031230
|
||
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= 0.833906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.658841 17.927977
|
||
2 0.833415 22.678369
|
||
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= 0.833415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.658840 17.927944
|
||
2 0.833413 22.678333
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.893354896807097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2898 % / 0.7745 %
|
||
|
||
||T1||/||T2|| : 9.6413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.987561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.024921 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.032119 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.020973 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.027589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2889 % / 0.8757 %
|
||
|
||
||T1||/||T2|| : 9.2124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.982905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.035591 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.024590 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.030964 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.023542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021583
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.658840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.658629 17.922217
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.658629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.658629 17.922204
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.068139456614119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2877 % / 0.7689 %
|
||
|
||
||T1||/||T2|| : 9.6770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.987599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.024798 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.031912 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.020790 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.027391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198941
|
||
|
||
|
||
Printed all double excitations greater than 0.020558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.201740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6775760328 18.4377817593
|
||
2 0.8431612096 22.9435836250
|
||
3 1.2001638255 32.6581189700
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.049192309668854
|
||
@@ 7 2 -197.883607132856582
|
||
@@ 7 3 -197.526604516964284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3577 %
|
||
|
||
Double Excitation Contribution : 3.6423 %
|
||
|
||
||T1||/||T2|| : 5.1435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.971624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.046127 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.040288 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046849 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.054663 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.073358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196324
|
||
|
||
Printed all double excitations greater than 0.038169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9959 %
|
||
|
||
Double Excitation Contribution : 4.0041 %
|
||
|
||
||T1||/||T2|| : 4.8964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.965465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.042036 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.046029 |
|
||
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040903 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.061476 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.078947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.195955
|
||
|
||
Printed all double excitations greater than 0.040020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1637 %
|
||
|
||
Double Excitation Contribution : 7.8363 %
|
||
|
||
||T1||/||T2|| : 3.4295
|
||
|
||
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 | 18 | | 0.939197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | 0.069778 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.134595 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.091227 |
|
||
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.057699 |
|
||
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.060362 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.074736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.192004
|
||
|
||
Printed all double excitations greater than 0.055987
|
||
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= 1.200164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677573 18.437697
|
||
2 0.843158 22.943499
|
||
3 1.200163 32.658089
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.526605607049561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3577 %
|
||
|
||
Double Excitation Contribution : 3.6423 %
|
||
|
||
||T1||/||T2|| : 5.1435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.971624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.046127 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.040288 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046849 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.054663 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.073358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196324
|
||
|
||
Printed all double excitations greater than 0.038169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9959 %
|
||
|
||
Double Excitation Contribution : 4.0041 %
|
||
|
||
||T1||/||T2|| : 4.8964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.965465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.042036 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.046029 |
|
||
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040903 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.061476 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.078947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.195955
|
||
|
||
Printed all double excitations greater than 0.040020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1637 %
|
||
|
||
Double Excitation Contribution : 7.8363 %
|
||
|
||
||T1||/||T2|| : 3.4295
|
||
|
||
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 | 18 | | 0.939197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | 0.069778 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.134595 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.091227 |
|
||
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.057699 |
|
||
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.060362 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.074736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.192004
|
||
|
||
Printed all double excitations greater than 0.055987
|
||
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= 0.843158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677094 18.424675
|
||
2 0.842697 22.930947
|
||
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= 0.842697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677094 18.424655
|
||
2 0.842696 22.930927
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.884072250501873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4186 %
|
||
|
||
Double Excitation Contribution : 3.5814 %
|
||
|
||
||T1||/||T2|| : 5.1887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.971912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.045663 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.039759 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046356 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.053658 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.072287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196386
|
||
|
||
Printed all double excitations greater than 0.037849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0705 %
|
||
|
||
Double Excitation Contribution : 3.9295 %
|
||
|
||
||T1||/||T2|| : 4.9446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.965818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.041593 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.045524 |
|
||
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040515 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.060398 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.077842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.196031
|
||
|
||
Printed all double excitations greater than 0.039646
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.677094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676914 18.419774
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.676914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676914 18.419767
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.049854350464329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4431 %
|
||
|
||
Double Excitation Contribution : 3.5569 %
|
||
|
||
||T1||/||T2|| : 5.2071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.972032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.045473 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.039553 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046164 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.053259 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.071857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196411
|
||
|
||
Printed all double excitations greater than 0.037720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 1.175425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6593421831 17.9416134711
|
||
2 0.8339095275 22.6918325492
|
||
3 1.1742359136 31.9525845986
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.067426159308951
|
||
@@ 7 2 -197.892858814943139
|
||
@@ 7 3 -197.552532428823895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2945 % / 0.7874 %
|
||
|
||
||T1||/||T2|| : 9.5620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.987479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.021407 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025196 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.028055 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.032604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2943 % / 0.8919 %
|
||
|
||
||T1||/||T2|| : 9.1272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.982807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.025075 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.023790 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.031468 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.036113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198810
|
||
|
||
|
||
Printed all double excitations greater than 0.021782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5569 % / 1.8813 %
|
||
|
||
||T1||/||T2|| : 6.3256
|
||
|
||
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 | 18 | | 0.945622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.037067 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.064477 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.032452 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.046369 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.036317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
|
||
Printed all double excitations greater than 0.031230
|
||
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= 1.174236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.659339 17.941514
|
||
2 0.833906 22.691728
|
||
3 1.174232 31.952478
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.552536341704041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2945 % / 0.7874 %
|
||
|
||
||T1||/||T2|| : 9.5620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.987479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.021407 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025196 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.028055 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.032604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2943 % / 0.8919 %
|
||
|
||
||T1||/||T2|| : 9.1272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.982807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.025075 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.023790 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.031468 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.036114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198810
|
||
|
||
|
||
Printed all double excitations greater than 0.021782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5569 % / 1.8813 %
|
||
|
||
||T1||/||T2|| : 6.3256
|
||
|
||
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 | 18 | | 0.945623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.037067 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.064477 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.032452 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.046369 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.036317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
|
||
Printed all double excitations greater than 0.031230
|
||
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= 0.833906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.658841 17.927977
|
||
2 0.833415 22.678369
|
||
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= 0.833415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.658840 17.927944
|
||
2 0.833413 22.678333
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.893354896807097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2898 % / 0.7745 %
|
||
|
||
||T1||/||T2|| : 9.6413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.987561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.020973 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.024921 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.027589 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.032119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2889 % / 0.8757 %
|
||
|
||
||T1||/||T2|| : 9.2124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.982905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.024590 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.023542 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.030964 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.035591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021583
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.658840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.658629 17.922217
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.658629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.658629 17.922204
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.068139456614119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2877 % / 0.7689 %
|
||
|
||
||T1||/||T2|| : 9.6770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.987599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.020790 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.024798 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.027391 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.031912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198941
|
||
|
||
|
||
Printed all double excitations greater than 0.020558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
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= 1.560226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7673530994 20.8807400138
|
||
2 0.7701818984 20.9577155503
|
||
3 1.3705312495 37.2940524029
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.959415242995590
|
||
@@ 8 2 -197.956586443993388
|
||
@@ 8 3 -197.356237092906071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5673 %
|
||
|
||
Double Excitation Contribution : 3.4327 %
|
||
|
||
||T1||/||T2|| : 5.3039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.693408 |
|
||
| 3 6 | 1 1 | 24 | | 0.693408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.048586 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.041131 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.041131 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.048586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196537
|
||
|
||
Printed all double excitations greater than 0.037055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7190 %
|
||
|
||
Double Excitation Contribution : 3.2810 %
|
||
|
||
||T1||/||T2|| : 5.4294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.693768 |
|
||
| 3 6 | 1 1 | 24 | | 0.693768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.048159 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.039706 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.039706 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.048159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196692
|
||
|
||
Printed all double excitations greater than 0.036227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0329 %
|
||
|
||
Double Excitation Contribution : 99.9671 %
|
||
|
||
||T1||/||T2|| : 0.0182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.010121 |
|
||
| 2 7 | 2 1 | 32 | | 0.006596 |
|
||
| 2 7 | 3 1 | 33 | | -0.003936 |
|
||
| 3 6 | 1 1 | 24 | | 0.010121 |
|
||
| 3 6 | 2 1 | 25 | | 0.006596 |
|
||
| 3 6 | 3 1 | 26 | | -0.003936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.650656 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.650665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9203
|
||
|
||
Printed all single excitations greater than 0.003630
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
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= 1.370531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.767027 20.871876
|
||
2 0.769843 20.948503
|
||
3 1.382404 37.617138
|
||
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= 1.382404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.767045 20.872368
|
||
2 0.769862 20.949018
|
||
3 1.381705 37.598096
|
||
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= 1.381705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.767044 20.872330
|
||
2 0.769861 20.948979
|
||
3 1.381746 37.599223
|
||
|
||
Converged root to diff. -0.000041 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.345022279979020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6010 %
|
||
|
||
Double Excitation Contribution : 3.3990 %
|
||
|
||
||T1||/||T2|| : 5.3311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.693531 |
|
||
| 3 6 | 1 1 | 24 | | 0.693531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.048157 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.040714 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.040714 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.048157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196572
|
||
|
||
Printed all double excitations greater than 0.036873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7515 %
|
||
|
||
Double Excitation Contribution : 3.2485 %
|
||
|
||
||T1||/||T2|| : 5.4574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.693885 |
|
||
| 3 6 | 1 1 | 24 | | 0.693885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.047729 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.039292 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.039292 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.047729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.196725
|
||
|
||
Printed all double excitations greater than 0.036047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0337 %
|
||
|
||
Double Excitation Contribution : 99.9663 %
|
||
|
||
||T1||/||T2|| : 0.0184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.010208 |
|
||
| 2 7 | 2 1 | 32 | | 0.006679 |
|
||
| 2 7 | 3 1 | 33 | | -0.003979 |
|
||
| 3 6 | 1 1 | 24 | | 0.010208 |
|
||
| 3 6 | 2 1 | 25 | | 0.006679 |
|
||
| 3 6 | 3 1 | 26 | | -0.003979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.648742 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.648751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9176
|
||
|
||
Printed all single excitations greater than 0.003672
|
||
|
||
Printed all double excitations greater than 0.199966
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.769861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766276 20.851435
|
||
2 0.769061 20.927212
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.769061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766275 20.851406
|
||
2 0.769060 20.927181
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.957708561775206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6927 %
|
||
|
||
Double Excitation Contribution : 3.3073 %
|
||
|
||
||T1||/||T2|| : 5.4070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.693865 |
|
||
| 3 6 | 1 1 | 24 | | 0.693865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.047014 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.039614 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.039614 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.047014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196665
|
||
|
||
Printed all double excitations greater than 0.036372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8396 %
|
||
|
||
Double Excitation Contribution : 3.1604 %
|
||
|
||
||T1||/||T2|| : 5.5355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.694205 |
|
||
| 3 6 | 1 1 | 24 | | 0.694205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.046586 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.038196 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.038196 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.046586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.196814
|
||
|
||
Printed all double excitations greater than 0.035555
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.766275
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766271 20.851305
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.960496946778619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6927 %
|
||
|
||
Double Excitation Contribution : 3.3073 %
|
||
|
||
||T1||/||T2|| : 5.4070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.693865 |
|
||
| 3 6 | 1 1 | 24 | | 0.693865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.047014 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.039614 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.039614 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.047014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196665
|
||
|
||
Printed all double excitations greater than 0.036372
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
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= 1.547349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7497527689 20.4018106577
|
||
2 0.7718929760 21.0042763396
|
||
3 1.3135112600 35.7424595612
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.977015573517434
|
||
@@ 8 2 -197.954875366416530
|
||
@@ 8 3 -197.413257082398161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2586 % / 0.7622 %
|
||
|
||
||T1||/||T2|| : 9.8471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.700886 |
|
||
| 3 6 | 1 1 | 24 | | 0.700885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023269 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.020207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2888 % / 0.8311 %
|
||
|
||
||T1||/||T2|| : 9.3963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.701488 |
|
||
| 3 6 | 1 1 | 24 | | 0.701487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023597 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.023597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0311 %
|
||
|
||
Double Excitation Contribution (+/-): 19.5676 % / 80.4013 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.010035 |
|
||
| 2 7 | 2 1 | 32 | | 0.004608 |
|
||
| 2 7 | 3 1 | 33 | | -0.005293 |
|
||
| 3 6 | 1 1 | 24 | | -0.010035 |
|
||
| 3 6 | 2 1 | 25 | | -0.004616 |
|
||
| 3 6 | 3 1 | 26 | | 0.005293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.406278 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.580491 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.580492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9161
|
||
|
||
|
||
Printed all single excitations greater than 0.003529
|
||
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
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= 1.313511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.749322 20.390093
|
||
2 0.771483 20.993128
|
||
3 1.328642 36.154193
|
||
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= 1.328642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.749367 20.391309
|
||
2 0.771507 20.993776
|
||
3 1.327734 36.129468
|
||
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= 1.327734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.749364 20.391236
|
||
2 0.771504 20.993701
|
||
3 1.327788 36.130959
|
||
|
||
Converged root to diff. -0.000055 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.398980007001796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2551 % / 0.7522 %
|
||
|
||
||T1||/||T2|| : 9.9135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.700936 |
|
||
| 3 6 | 1 1 | 24 | | 0.700936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022999 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.020073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2848 % / 0.8205 %
|
||
|
||
||T1||/||T2|| : 9.4590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.701541 |
|
||
| 3 6 | 1 1 | 24 | | 0.701541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023329 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.023329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198892
|
||
|
||
|
||
Printed all double excitations greater than 0.021027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0327 %
|
||
|
||
Double Excitation Contribution (+/-): 19.1395 % / 80.8277 %
|
||
|
||
||T1||/||T2|| : 0.0181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.010328 |
|
||
| 2 7 | 2 1 | 32 | | 0.004593 |
|
||
| 2 7 | 3 1 | 33 | | -0.005382 |
|
||
| 3 6 | 1 1 | 24 | | -0.010328 |
|
||
| 3 6 | 2 1 | 25 | | -0.004593 |
|
||
| 3 6 | 3 1 | 26 | | 0.005382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.399279 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.579769 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.579769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9121
|
||
|
||
|
||
Printed all single excitations greater than 0.003618
|
||
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.771504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748585 20.370033
|
||
2 0.770787 20.974178
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.770787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748583 20.369991
|
||
2 0.770785 20.974136
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.955983020290205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2488 % / 0.7336 %
|
||
|
||
||T1||/||T2|| : 10.0392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.701028 |
|
||
| 3 6 | 1 1 | 24 | | 0.701028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022507 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2768 % / 0.7992 %
|
||
|
||
||T1||/||T2|| : 9.5884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.701649 |
|
||
| 3 6 | 1 1 | 24 | | 0.701649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022801 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.022801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198921
|
||
|
||
|
||
Printed all double excitations greater than 0.020746
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.748583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748563 20.369430
|
||
|
||
Converged root to diff. 0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.978205538107147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2486 % / 0.7330 %
|
||
|
||
||T1||/||T2|| : 10.0436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.701031 |
|
||
| 3 6 | 1 1 | 24 | | 0.701031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022493 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019815
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.2330905829
|
||
Total MP2 energy: -198.7098286737
|
||
Total CC2 energy: -198.7117980635
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9885924 | 26.90097 | 216970.945 | 97.78 |
|
||
| ^1Ag | 2 | 1.0826893 | 29.46148 | 237622.841 | 97.04 |
|
||
| ^1Ag | 3 | 1.2280123 | 33.41592 | 269517.549 | 97.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9228180 | 25.11116 | 202535.140 | 99.36 |
|
||
| ^3Ag | 2 | 0.9613871 | 26.16067 | 211000.067 | 99.21 |
|
||
| ^3Ag | 3 | 1.1637951 | 31.66848 | 255423.501 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6236206 | 16.96958 | 136868.903 | 97.00 |
|
||
| ^1B3u | 2 | 1.0349943 | 28.16363 | 227155.000 | 97.81 |
|
||
| ^1B3u | 3 | 1.2534634 | 34.10848 | 275103.424 | 95.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5915350 | 16.09649 | 129826.935 | 99.01 |
|
||
| ^3B3u | 2 | 0.9796375 | 26.65729 | 215005.570 | 99.28 |
|
||
| ^3B3u | 3 | 1.2152446 | 33.06849 | 266715.350 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6236206 | 16.96958 | 136868.903 | 97.00 |
|
||
| ^1B2u | 2 | 1.0349943 | 28.16363 | 227155.000 | 97.81 |
|
||
| ^1B2u | 3 | 1.2534634 | 34.10848 | 275103.424 | 95.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5915350 | 16.09649 | 129826.935 | 99.01 |
|
||
| ^3B2u | 2 | 0.9796375 | 26.65729 | 215005.570 | 99.28 |
|
||
| ^3B2u | 3 | 1.2152446 | 33.06849 | 266715.350 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9844519 | 26.78830 | 216062.218 | 97.56 |
|
||
| ^1B1g | 2 | 0.9885924 | 26.90097 | 216970.959 | 97.39 |
|
||
| ^1B1g | 3 | 1.3343595 | 36.30977 | 292858.054 | 95.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9613876 | 26.16069 | 211000.178 | 99.21 |
|
||
| ^3B1g | 2 | 0.9854732 | 26.81609 | 216286.363 | 99.12 |
|
||
| ^3B1g | 3 | 1.3208835 | 35.94307 | 289900.411 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7633387 | 20.77150 | 167533.482 | 97.46 |
|
||
| ^1B1u | 2 | 0.8067636 | 21.95315 | 177064.132 | 97.14 |
|
||
| ^1B1u | 3 | 1.1215814 | 30.51978 | 246158.664 | 96.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7149456 | 19.45466 | 156912.410 | 99.26 |
|
||
| ^3B1u | 2 | 0.7449959 | 20.27237 | 163507.703 | 99.17 |
|
||
| ^3B1u | 3 | 1.0870421 | 29.57992 | 238578.167 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6737029 | 18.33239 | 147860.704 | 97.28 |
|
||
| ^1B2g | 2 | 0.8392376 | 22.83682 | 184191.355 | 97.06 |
|
||
| ^1B2g | 3 | 1.1963583 | 32.55456 | 262570.291 | 95.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6547586 | 17.81689 | 143702.906 | 99.11 |
|
||
| ^3B2g | 2 | 0.8295385 | 22.57289 | 182062.662 | 99.04 |
|
||
| ^3B2g | 3 | 1.1710438 | 31.86572 | 257014.396 | 98.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6737029 | 18.33239 | 147860.704 | 97.28 |
|
||
| ^1B3g | 2 | 0.8392376 | 22.83682 | 184191.355 | 97.06 |
|
||
| ^1B3g | 3 | 1.1963583 | 32.55456 | 262570.291 | 95.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6547586 | 17.81689 | 143702.906 | 99.11 |
|
||
| ^3B3g | 2 | 0.8295385 | 22.57289 | 182062.662 | 99.04 |
|
||
| ^3B3g | 3 | 1.1710438 | 31.86572 | 257014.396 | 98.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7633385 | 20.77150 | 167533.438 | 97.46 |
|
||
| ^1Au | 2 | 0.7658910 | 20.84095 | 168093.633 | 97.54 |
|
||
| ^1Au | 3 | 1.5599713 | 42.44898 | 342374.126 | 95.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7449969 | 20.27240 | 163507.921 | 99.17 |
|
||
| ^3Au | 2 | 0.7675675 | 20.88657 | 168461.585 | 99.10 |
|
||
| ^3Au | 3 | 1.5465101 | 42.08268 | 339419.741 | 98.60 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.7232056911
|
||
2 ^1Ag -197.6291087284
|
||
3 ^1Ag -197.4837857414
|
||
1 ^3Ag -197.7889800564
|
||
2 ^3Ag -197.7504110120
|
||
3 ^3Ag -197.5480029515
|
||
1 ^1B3u -198.0881774482
|
||
2 ^1B3u -197.6768037176
|
||
3 ^1B3u -197.4583346216
|
||
1 ^3B3u -198.1202630187
|
||
2 ^3B3u -197.7321605983
|
||
3 ^3B3u -197.4965535003
|
||
1 ^1B2u -198.0881774482
|
||
2 ^1B2u -197.6768037176
|
||
3 ^1B2u -197.4583346216
|
||
1 ^3B2u -198.1202630187
|
||
2 ^3B2u -197.7321605983
|
||
3 ^3B2u -197.4965535003
|
||
1 ^1B1g -197.7273461520
|
||
2 ^1B1g -197.7232056248
|
||
3 ^1B1g -197.3774385744
|
||
1 ^3B1g -197.7504105060
|
||
2 ^3B1g -197.7263248727
|
||
3 ^3B1g -197.3909145871
|
||
1 ^1B1u -197.9484593448
|
||
2 ^1B1u -197.9050345116
|
||
3 ^1B1u -197.5902166539
|
||
1 ^3B1u -197.9968525117
|
||
2 ^3B1u -197.9668021462
|
||
3 ^3B1u -197.6247559386
|
||
1 ^1B2g -198.0380951171
|
||
2 ^1B2g -197.8725604904
|
||
3 ^1B2g -197.5154397815
|
||
1 ^3B2g -198.0570394392
|
||
2 ^3B2g -197.8822595325
|
||
3 ^3B2g -197.5407542990
|
||
1 ^1B3g -198.0380951171
|
||
2 ^1B3g -197.8725604904
|
||
3 ^1B3g -197.5154397815
|
||
1 ^3B3g -198.0570394392
|
||
2 ^3B3g -197.8822595325
|
||
3 ^3B3g -197.5407542990
|
||
1 ^1Au -197.9484595457
|
||
2 ^1Au -197.9459071113
|
||
3 ^1Au -197.1518267493
|
||
1 ^3Au -197.9668011523
|
||
2 ^3Au -197.9442305988
|
||
3 ^3Au -197.1652879176
|
||
|
||
|
||
Total SCF energy: -198.2330905829
|
||
Total RSTAR energy: -198.7117980635
|
||
Total CCSD energy: -198.7166607426
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9887370 | 26.90490 | 217002.678 | 97.49 |
|
||
| ^1Ag | 2 | 1.0887930 | 29.62756 | 238962.434 | 96.90 |
|
||
| ^1Ag | 3 | 1.2300196 | 33.47054 | 269958.103 | 96.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9227883 | 25.11035 | 202528.612 | 99.38 |
|
||
| ^3Ag | 2 | 0.9621916 | 26.18257 | 211176.648 | 99.22 |
|
||
| ^3Ag | 3 | 1.1641215 | 31.67736 | 255495.140 | 99.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6292513 | 17.12280 | 138104.706 | 96.97 |
|
||
| ^1B3u | 2 | 1.0335473 | 28.12425 | 226837.408 | 97.36 |
|
||
| ^1B3u | 3 | 1.2544793 | 34.13612 | 275326.384 | 95.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5962085 | 16.22366 | 130852.648 | 99.08 |
|
||
| ^3B3u | 2 | 0.9766045 | 26.57476 | 214339.917 | 99.16 |
|
||
| ^3B3u | 3 | 1.2143562 | 33.04431 | 266520.373 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6292513 | 17.12280 | 138104.706 | 96.97 |
|
||
| ^1B2u | 2 | 1.0335473 | 28.12425 | 226837.408 | 97.36 |
|
||
| ^1B2u | 3 | 1.2544793 | 34.13612 | 275326.384 | 95.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5962085 | 16.22366 | 130852.648 | 99.08 |
|
||
| ^3B2u | 2 | 0.9766045 | 26.57476 | 214339.917 | 99.16 |
|
||
| ^3B2u | 3 | 1.2143562 | 33.04431 | 266520.373 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9853461 | 26.81263 | 216258.462 | 97.33 |
|
||
| ^1B1g | 2 | 0.9887368 | 26.90490 | 217002.649 | 97.03 |
|
||
| ^1B1g | 3 | 1.3347276 | 36.31979 | 292938.845 | 94.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9621914 | 26.18256 | 211176.590 | 99.22 |
|
||
| ^3B1g | 2 | 0.9856262 | 26.82025 | 216319.952 | 99.10 |
|
||
| ^3B1g | 3 | 1.3234515 | 36.01295 | 290464.035 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7644433 | 20.80156 | 167775.913 | 97.20 |
|
||
| ^1B1u | 2 | 0.8110437 | 22.06962 | 178003.515 | 96.98 |
|
||
| ^1B1u | 3 | 1.1268606 | 30.66344 | 247317.302 | 96.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7153425 | 19.46546 | 156999.535 | 99.28 |
|
||
| ^3B1u | 2 | 0.7463488 | 20.30918 | 163804.619 | 99.18 |
|
||
| ^3B1u | 3 | 1.0901221 | 29.66373 | 239254.134 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6754458 | 18.37982 | 148243.216 | 97.02 |
|
||
| ^1B2g | 2 | 0.8409244 | 22.88272 | 184561.573 | 96.78 |
|
||
| ^1B2g | 3 | 1.2017397 | 32.70100 | 263751.376 | 94.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6566326 | 17.86788 | 144114.205 | 99.12 |
|
||
| ^3B2g | 2 | 0.8309798 | 22.61211 | 182378.988 | 99.05 |
|
||
| ^3B2g | 3 | 1.1754255 | 31.98495 | 257976.069 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6754458 | 18.37982 | 148243.216 | 97.02 |
|
||
| ^1B3g | 2 | 0.8409244 | 22.88272 | 184561.573 | 96.78 |
|
||
| ^1B3g | 3 | 1.2017397 | 32.70100 | 263751.376 | 94.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6566326 | 17.86788 | 144114.205 | 99.12 |
|
||
| ^3B3g | 2 | 0.8309798 | 22.61211 | 182378.988 | 99.05 |
|
||
| ^3B3g | 3 | 1.1754255 | 31.98495 | 257976.069 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7644433 | 20.80156 | 167775.916 | 97.20 |
|
||
| ^1Au | 2 | 0.7671305 | 20.87468 | 168365.688 | 97.33 |
|
||
| ^1Au | 3 | 1.5602258 | 42.45590 | 342429.988 | 94.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7463490 | 20.30919 | 163804.665 | 99.18 |
|
||
| ^3Au | 2 | 0.7687239 | 20.91804 | 168715.390 | 99.10 |
|
||
| ^3Au | 3 | 1.5473494 | 42.10552 | 339603.930 | 98.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.7279237804
|
||
2 ^1Ag -197.6278677702
|
||
3 ^1Ag -197.4866411107
|
||
1 ^3Ag -197.7938724778
|
||
2 ^3Ag -197.7544691282
|
||
3 ^3Ag -197.5525392176
|
||
1 ^1B3u -198.0874093948
|
||
2 ^1B3u -197.6831134550
|
||
3 ^1B3u -197.4621814200
|
||
1 ^3B3u -198.1204522054
|
||
2 ^3B3u -197.7400562120
|
||
3 ^3B3u -197.5023045597
|
||
1 ^1B2u -198.0874093948
|
||
2 ^1B2u -197.6831134550
|
||
3 ^1B2u -197.4621814200
|
||
1 ^3B2u -198.1204522054
|
||
2 ^3B2u -197.7400562120
|
||
3 ^3B2u -197.5023045597
|
||
1 ^1B1g -197.7313146780
|
||
2 ^1B1g -197.7279239128
|
||
3 ^1B1g -197.3819331455
|
||
1 ^3B1g -197.7544693901
|
||
2 ^3B1g -197.7310345097
|
||
3 ^3B1g -197.3932092069
|
||
1 ^1B1u -197.9522174292
|
||
2 ^1B1u -197.9056170457
|
||
3 ^1B1u -197.5898001922
|
||
1 ^3B1u -198.0013182194
|
||
2 ^3B1u -197.9703119769
|
||
3 ^3B1u -197.6265386876
|
||
1 ^1B2g -198.0412149453
|
||
2 ^1B2g -197.8757363340
|
||
3 ^1B2g -197.5149210374
|
||
1 ^3B2g -198.0600281023
|
||
2 ^3B2g -197.8856809221
|
||
3 ^3B2g -197.5412352756
|
||
1 ^1B3g -198.0412149453
|
||
2 ^1B3g -197.8757363340
|
||
3 ^1B3g -197.5149210374
|
||
1 ^3B3g -198.0600281023
|
||
2 ^3B3g -197.8856809221
|
||
3 ^3B3g -197.5412352756
|
||
1 ^1Au -197.9522174131
|
||
2 ^1Au -197.9495302168
|
||
3 ^1Au -197.1564349039
|
||
1 ^3Au -197.9703117647
|
||
2 ^3Au -197.9479368579
|
||
3 ^3Au -197.1693113698
|
||
|
||
|
||
Total SCF energy: -198.2330905829
|
||
Total RSTAR energy: -198.7166607426
|
||
Total CC3 energy: -198.7267683424
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9903581 | 26.94901 | 217358.471 | 97.04 |
|
||
| ^1Ag | 2 | 1.0896467 | 29.65079 | 239149.799 | 96.11 |
|
||
| ^1Ag | 3 | 1.2302734 | 33.47744 | 270013.790 | 95.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9256970 | 25.18950 | 203167.007 | 99.27 |
|
||
| ^3Ag | 2 | 0.9644187 | 26.24317 | 211665.430 | 99.08 |
|
||
| ^3Ag | 3 | 1.1655285 | 31.71564 | 255803.938 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6312658 | 17.17761 | 138546.817 | 96.32 |
|
||
| ^1B3u | 2 | 1.0327809 | 28.10340 | 226669.204 | 96.87 |
|
||
| ^1B3u | 3 | 1.2535957 | 34.11207 | 275132.451 | 93.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5986506 | 16.29011 | 131388.612 | 98.88 |
|
||
| ^3B3u | 2 | 0.9759422 | 26.55674 | 214194.543 | 99.00 |
|
||
| ^3B3u | 3 | 1.2136080 | 33.02395 | 266356.165 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6312658 | 17.17761 | 138546.817 | 96.32 |
|
||
| ^1B2u | 2 | 1.0327809 | 28.10340 | 226669.204 | 96.87 |
|
||
| ^1B2u | 3 | 1.2535957 | 34.11207 | 275132.451 | 93.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5986506 | 16.29011 | 131388.612 | 98.88 |
|
||
| ^3B2u | 2 | 0.9759422 | 26.55674 | 214194.543 | 99.00 |
|
||
| ^3B2u | 3 | 1.2136080 | 33.02395 | 266356.165 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9873046 | 26.86593 | 216688.318 | 96.85 |
|
||
| ^1B1g | 2 | 0.9903594 | 26.94905 | 217358.768 | 96.47 |
|
||
| ^1B1g | 3 | 1.3328724 | 36.26930 | 292531.671 | 91.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9644229 | 26.24328 | 211666.354 | 99.08 |
|
||
| ^3B1g | 2 | 0.9876643 | 26.87571 | 216767.252 | 98.93 |
|
||
| ^3B1g | 3 | 1.3235128 | 36.01462 | 290477.479 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7662751 | 20.85141 | 168177.935 | 96.69 |
|
||
| ^1B1u | 2 | 0.8127388 | 22.11575 | 178375.555 | 96.38 |
|
||
| ^1B1u | 3 | 1.1286326 | 30.71166 | 247706.228 | 95.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7180869 | 19.54014 | 157601.864 | 99.14 |
|
||
| ^3B1u | 2 | 0.7485601 | 20.36936 | 164289.950 | 99.02 |
|
||
| ^3B1u | 3 | 1.0923396 | 29.72407 | 239740.824 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6769140 | 18.41977 | 148565.447 | 96.44 |
|
||
| ^1B2g | 2 | 0.8426961 | 22.93093 | 184950.412 | 96.07 |
|
||
| ^1B2g | 3 | 1.2001627 | 32.65809 | 263405.272 | 92.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6586289 | 17.92220 | 144552.331 | 98.94 |
|
||
| ^3B2g | 2 | 0.8334134 | 22.67833 | 182913.107 | 98.84 |
|
||
| ^3B2g | 3 | 1.1742320 | 31.95248 | 257714.133 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6769140 | 18.41977 | 148565.447 | 96.44 |
|
||
| ^1B3g | 2 | 0.8426961 | 22.93093 | 184950.412 | 96.07 |
|
||
| ^1B3g | 3 | 1.2001627 | 32.65809 | 263405.272 | 92.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6586289 | 17.92220 | 144552.331 | 98.94 |
|
||
| ^3B3g | 2 | 0.8334134 | 22.67833 | 182913.107 | 98.84 |
|
||
| ^3B3g | 3 | 1.1742320 | 31.95248 | 257714.133 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7662714 | 20.85131 | 168177.131 | 96.69 |
|
||
| ^1Au | 2 | 0.7690598 | 20.92718 | 168789.110 | 96.84 |
|
||
| ^1Au | 3 | 1.3817461 | 37.59922 | 303258.205 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7485628 | 20.36943 | 164290.544 | 99.02 |
|
||
| ^3Au | 2 | 0.7707853 | 20.97414 | 169167.823 | 98.92 |
|
||
| ^3Au | 3 | 1.3277883 | 36.13096 | 291415.853 | 0.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.7364102691
|
||
2 ^1Ag -197.6371216717
|
||
3 ^1Ag -197.4964949814
|
||
1 ^3Ag -197.8010713367
|
||
2 ^3Ag -197.7623496715
|
||
3 ^3Ag -197.5612398333
|
||
1 ^1B3u -198.0955025880
|
||
2 ^1B3u -197.6939874460
|
||
3 ^1B3u -197.4731726473
|
||
1 ^3B3u -198.1281177709
|
||
2 ^3B3u -197.7508261861
|
||
3 ^3B3u -197.5131603471
|
||
1 ^1B2u -198.0955025880
|
||
2 ^1B2u -197.6939874460
|
||
3 ^1B2u -197.4731726473
|
||
1 ^3B2u -198.1281177709
|
||
2 ^3B2u -197.7508261861
|
||
3 ^3B2u -197.5131603471
|
||
1 ^1B1g -197.7394637133
|
||
2 ^1B1g -197.7364089164
|
||
3 ^1B1g -197.3938959648
|
||
1 ^3B1g -197.7623454623
|
||
2 ^3B1g -197.7391040627
|
||
3 ^3B1g -197.4032555508
|
||
1 ^1B1u -197.9604932798
|
||
2 ^1B1u -197.9140295070
|
||
3 ^1B1u -197.5981357117
|
||
1 ^3B1u -198.0086814056
|
||
2 ^3B1u -197.9782082436
|
||
3 ^3B1u -197.6344287632
|
||
1 ^1B2g -198.0498543505
|
||
2 ^1B2g -197.8840722505
|
||
3 ^1B2g -197.5266056070
|
||
1 ^3B2g -198.0681394566
|
||
2 ^3B2g -197.8933548968
|
||
3 ^3B2g -197.5525363417
|
||
1 ^1B3g -198.0498543505
|
||
2 ^1B3g -197.8840722505
|
||
3 ^1B3g -197.5266056070
|
||
1 ^3B3g -198.0681394566
|
||
2 ^3B3g -197.8933548968
|
||
3 ^3B3g -197.5525363417
|
||
1 ^1Au -197.9604969468
|
||
2 ^1Au -197.9577085618
|
||
3 ^1Au -197.3450222800
|
||
1 ^3Au -197.9782055381
|
||
2 ^3Au -197.9559830203
|
||
3 ^3Au -197.3989800070
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 7148.535 1824.545
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:05:29 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 hour 59 minutes 9 seconds
|
||
Total wall time used in DALTON: 30 minutes 25 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:05:29 2019
|
||
Host name : nazare078.cluster
|