15915 lines
662 KiB
Plaintext
15915 lines
662 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 11:46:28 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 2.200
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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 1.10000000 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 1.1000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
|
||
|
||
|
||
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: 1.164190 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.164190
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 12.874629 0.000000 1.000000 0.000000
|
||
IC 12.874629 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 39253.87 MHz ( 1.309368 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 36.818181818182 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 0.32 seconds
|
||
Total CPU time used in HERMIT: 0.34 seconds
|
||
Total wall time used in HERMIT: 0.08 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
|
||
-26.391465 -1.938391 -0.768459
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.840192
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.840192
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.392756 -1.391026 -0.488304
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.619808
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.619808
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:46:28 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 -198.467637757 2.83D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997466
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.704888960 6.38D-01 -2.37D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.994049
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.718238063 1.45D-01 -1.33D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998222
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.719396404 4.40D-02 -1.16D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.996708
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.719484587 6.60D-03 -8.82D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997097
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.719486751 7.81D-04 -2.16D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997047
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.719486790 8.56D-05 -3.82D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997050
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.719486790 7.54D-06 -5.26D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997050
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.719486790 5.69D-07 -4.04D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.719486790156 5.69D-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 -26.40180074 -1.95020659 -0.85235479 0.68538664 0.89128841
|
||
1.98405821 2.78918185 3.26041301 4.11238013 6.63908049
|
||
6.82048930 8.70341873 9.04657149 10.45331618 13.58664857
|
||
22.23691693
|
||
|
||
2 B3u -0.88691448 0.81126254 1.94359609 3.76220333 6.64232991
|
||
7.23659751 8.80534203 8.96762988
|
||
|
||
3 B2u -0.88691448 0.81126254 1.94359609 3.76220333 6.64232991
|
||
7.23659751 8.80534203 8.96762988
|
||
|
||
4 B1g 1.98405821 6.82048930 8.70341873
|
||
|
||
5 B1u -26.40130222 -1.41365076 0.35259743 0.81351774 1.30522226
|
||
2.42815212 3.13807741 3.52360353 6.27244691 7.83009678
|
||
8.71013839 8.94418168 10.05773803 13.35883500 14.75468201
|
||
22.29702219
|
||
|
||
6 B2g -0.59763827 0.95076225 3.09228046 4.18032052 7.40157720
|
||
8.61713889 9.07319228 9.92614153
|
||
|
||
7 B3g -0.59763827 0.95076225 3.09228046 4.18032052 7.40157720
|
||
8.61713889 9.07319228 9.92614153
|
||
|
||
8 Au 2.42815212 7.83009678 8.94418168
|
||
|
||
E(LUMO) : 0.35259743 au (symmetry 5)
|
||
- E(HOMO) : -0.59763827 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.95023570 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.141 0.028
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.719486790156
|
||
@ Nuclear repulsion: 36.818181818182
|
||
@ Electronic energy: -235.537668608338
|
||
|
||
@ Final gradient norm: 0.000000569079
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:46:28 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 0.7038 -0.0027 0.0010 0.0340 -0.0258 0.0000 0.0855
|
||
2 F :s -0.0112 0.6427 0.2153 -0.2060 -0.0820 0.0000 0.3365
|
||
3 F :s 0.0039 -0.0015 -0.0101 -0.5225 -0.0779 -0.0000 -0.3754
|
||
4 F :s 0.0011 -0.0735 0.1496 2.0341 0.0614 -0.0000 0.7266
|
||
5 F :pz -0.0031 -0.1762 0.6448 -0.1093 0.0465 -0.0000 -0.1928
|
||
6 F :pz 0.0017 0.0006 0.0111 -0.0932 0.9381 -0.0000 0.9639
|
||
7 F :pz 0.0009 0.0414 -0.0471 0.1274 -1.0872 -0.0000 -0.5192
|
||
8 F :dxx 0.0008 -0.0017 0.0019 -0.0510 0.0004 0.0046 -0.0472
|
||
9 F :dyy 0.0008 -0.0017 0.0019 -0.0510 0.0004 -0.0046 -0.0472
|
||
10 F :dzz 0.0008 0.0045 -0.0068 -0.0523 -0.0107 -0.0000 -0.0201
|
||
11 F :dxx 0.0015 -0.0021 -0.0032 -0.3690 -0.0522 -0.3344 -0.5090
|
||
12 F :dyy 0.0015 -0.0021 -0.0032 -0.3690 -0.0522 0.3344 -0.5090
|
||
13 F :dzz 0.0015 0.0131 -0.0270 -0.3792 -0.0795 -0.0000 0.1516
|
||
14 F :fxxz 0.0001 0.0007 -0.0020 0.0063 -0.0625 0.0095 -0.0683
|
||
15 F :fyyz 0.0001 0.0007 -0.0020 0.0063 -0.0625 -0.0095 -0.0683
|
||
16 F :fzzz 0.0000 -0.0027 0.0022 0.0066 -0.0632 0.0000 -0.0598
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.6769 -0.0524 0.2269 -0.0000 -0.0000 -0.1308
|
||
2 F :s -3.0889 -0.2986 0.5707 -0.0000 -0.0000 -0.4024
|
||
3 F :s 0.9284 0.0489 -0.2495 0.0000 0.0000 0.1363
|
||
4 F :s -0.4997 0.1382 -0.2445 -0.0000 0.0000 0.0977
|
||
5 F :pz -0.2477 2.5560 0.3428 0.0000 0.0000 -0.2981
|
||
6 F :pz 0.6016 -3.9409 0.6904 -0.0000 -0.0000 3.3069
|
||
7 F :pz -0.0382 -0.1830 -0.2208 0.0000 0.0000 -0.4321
|
||
8 F :dxx 0.1342 0.0033 -0.1152 -0.0149 -0.4065 0.1570
|
||
9 F :dyy 0.1342 0.0033 -0.1152 0.0149 0.4065 0.1570
|
||
10 F :dzz 0.1349 -0.0051 0.1179 -0.0000 0.0000 -0.1886
|
||
11 F :dxx 0.7118 0.0449 0.0377 -0.0271 0.1877 -0.0507
|
||
12 F :dyy 0.7118 0.0449 0.0377 0.0271 -0.1877 -0.0507
|
||
13 F :dzz 0.7873 0.0550 -0.1364 0.0000 0.0000 0.1379
|
||
14 F :fxxz -0.0525 0.2540 0.0390 -0.3404 0.0228 -0.5823
|
||
15 F :fyyz -0.0525 0.2540 0.0390 0.3404 -0.0228 -0.5823
|
||
16 F :fzzz -0.0285 0.3121 -0.2907 0.0000 -0.0000 -0.4641
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6675 -0.2127 0.2425 -2.4307 0.1321 -0.0000 0.0380
|
||
2 F :px 0.0089 -0.8918 -0.0883 3.9788 -0.6223 0.0000 3.0308
|
||
3 F :px -0.0355 0.8664 -0.0567 0.2462 0.0684 -0.0000 -0.3831
|
||
4 F :dxz -0.0064 0.0013 0.0091 0.0034 -0.1056 0.0000 -0.2812
|
||
5 F :dxz -0.0232 0.0377 0.5985 0.1158 0.1247 -0.0000 0.1631
|
||
6 F :fxxx -0.0013 0.0629 0.0064 -0.2889 -0.0297 -0.1436 -0.5154
|
||
7 F :fxyy -0.0013 0.0629 0.0064 -0.2889 -0.0297 0.4309 -0.5154
|
||
8 F :fxzz 0.0038 0.0619 0.0060 -0.2872 0.4835 -0.0000 -0.4901
|
||
|
||
Orbital 8
|
||
1 F :px 0.0774
|
||
2 F :px 0.9325
|
||
3 F :px -0.1517
|
||
4 F :dxz 0.7692
|
||
5 F :dxz -0.3333
|
||
6 F :fxxx -0.1897
|
||
7 F :fxyy -0.1897
|
||
8 F :fxzz -0.1183
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6675 -0.2127 0.2425 -2.4307 0.1321 0.0000 0.0380
|
||
2 F :py 0.0089 -0.8918 -0.0883 3.9788 -0.6223 0.0000 3.0308
|
||
3 F :py -0.0355 0.8664 -0.0567 0.2462 0.0684 -0.0000 -0.3831
|
||
4 F :dyz -0.0064 0.0013 0.0091 0.0034 -0.1056 0.0000 -0.2812
|
||
5 F :dyz -0.0232 0.0377 0.5985 0.1158 0.1247 -0.0000 0.1631
|
||
6 F :fxxy -0.0013 0.0629 0.0064 -0.2889 -0.0297 0.4309 -0.5154
|
||
7 F :fyyy -0.0013 0.0629 0.0064 -0.2889 -0.0297 -0.1436 -0.5154
|
||
8 F :fyzz 0.0038 0.0619 0.0060 -0.2872 0.4835 -0.0000 -0.4901
|
||
|
||
Orbital 8
|
||
1 F :py 0.0774
|
||
2 F :py 0.9325
|
||
3 F :py -0.1517
|
||
4 F :dyz 0.7692
|
||
5 F :dyz -0.3333
|
||
6 F :fxxy -0.1897
|
||
7 F :fyyy -0.1897
|
||
8 F :fyzz -0.1183
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0092 0.0298 0.8130
|
||
2 F :dxy 0.6689 0.0542 -0.3754
|
||
3 F :fxyz -0.0189 0.6808 -0.0456
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7033 0.0021 0.0090 0.0585 -0.1440 -0.0000 -0.2458
|
||
2 F :s -0.0131 0.7173 -0.3145 0.1367 -0.7548 -0.0000 -0.9711
|
||
3 F :s 0.0047 0.0025 -0.0060 -0.2065 -0.7774 0.0000 0.1212
|
||
4 F :s -0.0011 0.0475 -0.9550 -0.1527 7.2676 -0.0000 2.8272
|
||
5 F :pz -0.0039 0.1638 0.6475 -0.5386 0.1298 0.0000 -0.9618
|
||
6 F :pz 0.0045 -0.0202 -0.0681 -0.3889 0.2485 -0.0000 0.6437
|
||
7 F :pz 0.0024 -0.0338 0.8646 1.3508 -2.7656 0.0000 -1.3110
|
||
8 F :dxx 0.0010 0.0015 -0.0059 -0.0269 -0.0517 0.0009 0.0367
|
||
9 F :dyy 0.0010 0.0015 -0.0059 -0.0269 -0.0517 -0.0009 0.0367
|
||
10 F :dzz 0.0010 -0.0019 0.0060 -0.0144 -0.0712 0.0000 0.0033
|
||
11 F :dxx 0.0020 0.0035 0.0034 -0.1038 -0.6180 -0.3783 -0.1820
|
||
12 F :dyy 0.0020 0.0035 0.0034 -0.1038 -0.6180 0.3783 -0.1820
|
||
13 F :dzz 0.0008 -0.0020 -0.0105 -0.2535 -0.5916 -0.0000 0.8093
|
||
14 F :fxxz -0.0002 0.0005 0.0067 0.0230 -0.0119 -0.0047 -0.0527
|
||
15 F :fyyz -0.0002 0.0005 0.0067 0.0230 -0.0119 0.0047 -0.0527
|
||
16 F :fzzz 0.0000 0.0011 0.0093 0.0336 -0.0136 0.0000 -0.0873
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.5067 0.0978 -0.0000 -0.0565 0.0000
|
||
2 F :s 2.4323 0.4940 -0.0000 -0.0730 0.0000
|
||
3 F :s -1.2056 -0.2811 -0.0000 -0.0900 -0.0000
|
||
4 F :s 4.3049 -0.1761 0.0000 1.9240 -0.0000
|
||
5 F :pz 0.1639 -2.4671 -0.0000 0.2011 -0.0000
|
||
6 F :pz -0.1368 5.0081 0.0000 1.1457 0.0000
|
||
7 F :pz -1.3939 0.8097 -0.0000 -1.0780 0.0000
|
||
8 F :dxx -0.1444 -0.0150 0.0878 0.1979 0.4048
|
||
9 F :dyy -0.1444 -0.0150 -0.0878 0.1979 -0.4048
|
||
10 F :dzz -0.1298 -0.0507 -0.0000 -0.4325 0.0000
|
||
11 F :dxx -1.1132 -0.1239 -0.0106 -0.3037 -0.2339
|
||
12 F :dyy -1.1132 -0.1239 0.0106 -0.3037 0.2339
|
||
13 F :dzz -0.8376 -1.0049 -0.0000 0.2953 -0.0000
|
||
14 F :fxxz 0.0095 -0.1491 -0.3584 -0.2208 0.0937
|
||
15 F :fyyz 0.0095 -0.1491 0.3584 -0.2208 -0.0937
|
||
16 F :fzzz 0.0248 -0.3370 0.0000 -0.2860 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7594 -0.1907 -0.4843 -2.5118 -0.0000 -0.2343 -0.1125
|
||
2 F :px -0.0019 -0.8950 0.7270 4.2665 0.0000 -0.1080 3.4901
|
||
3 F :px 0.0428 1.4049 -0.4238 0.0889 -0.0000 0.0285 -0.5985
|
||
4 F :dxz 0.0007 0.0109 -0.0024 0.0043 0.0000 -0.6097 -0.2395
|
||
5 F :dxz 0.0021 -0.0127 0.9758 -0.2982 -0.0000 0.2355 0.1322
|
||
6 F :fxxx 0.0004 0.0612 -0.0556 -0.2907 -0.1450 -0.0181 -0.5425
|
||
7 F :fxyy 0.0004 0.0612 -0.0556 -0.2907 0.4351 -0.0181 -0.5425
|
||
8 F :fxzz 0.0011 0.0613 -0.0420 -0.3247 -0.0000 0.3693 -0.5863
|
||
|
||
Orbital 8
|
||
1 F :px 0.5265
|
||
2 F :px -1.9895
|
||
3 F :px -0.1222
|
||
4 F :dxz -0.5587
|
||
5 F :dxz 0.8364
|
||
6 F :fxxx 0.3331
|
||
7 F :fxyy 0.3331
|
||
8 F :fxzz -0.2368
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7594 -0.1907 -0.4843 -2.5118 -0.0000 -0.2343 -0.1125
|
||
2 F :py -0.0019 -0.8950 0.7270 4.2665 0.0000 -0.1080 3.4901
|
||
3 F :py 0.0428 1.4049 -0.4238 0.0889 -0.0000 0.0285 -0.5985
|
||
4 F :dyz 0.0007 0.0109 -0.0024 0.0043 0.0000 -0.6097 -0.2395
|
||
5 F :dyz 0.0021 -0.0127 0.9758 -0.2982 -0.0000 0.2355 0.1322
|
||
6 F :fxxy 0.0004 0.0612 -0.0556 -0.2907 0.4351 -0.0181 -0.5425
|
||
7 F :fyyy 0.0004 0.0612 -0.0556 -0.2907 -0.1450 -0.0181 -0.5425
|
||
8 F :fyzz 0.0011 0.0613 -0.0420 -0.3247 -0.0000 0.3693 -0.5863
|
||
|
||
Orbital 8
|
||
1 F :py 0.5265
|
||
2 F :py -1.9895
|
||
3 F :py -0.1222
|
||
4 F :dyz -0.5587
|
||
5 F :dyz 0.8364
|
||
6 F :fxxy 0.3331
|
||
7 F :fyyy 0.3331
|
||
8 F :fyzz -0.2368
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0018 -0.1756 -0.8097
|
||
2 F :dxy 0.7566 0.0211 0.4678
|
||
3 F :fxyz 0.0093 0.7168 -0.1873
|
||
|
||
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 11:46:28 2019
|
||
Host name : nazare078.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4018
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4013
|
||
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 : -199.2176107587256411
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2175838414250677
|
||
Iter. 2: Coupled cluster CC2 energy : -199.2212246448261794
|
||
Iter. 3: Coupled cluster CC2 energy : -199.2215651236239751
|
||
Iter. 4: Coupled cluster CC2 energy : -199.2215221619189549
|
||
Iter. 5: Coupled cluster CC2 energy : -199.2215216926065580
|
||
Iter. 6: Coupled cluster CC2 energy : -199.2215252721601928
|
||
Iter. 7: Coupled cluster CC2 energy : -199.2215250323556575
|
||
Iter. 8: Coupled cluster CC2 energy : -199.2215250265173552
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.221525026517
|
||
Final 2-norm of the CC vector function: 1.86986203D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7194867902
|
||
|
||
Total MP2 energy: -199.2176107587
|
||
|
||
Total CC2 energy: -199.2215250265
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0846472683 29.5147535512
|
||
2 1.1143795535 30.3238101865
|
||
3 1.1454521574 31.1693387502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.136877758173625
|
||
@@ 1 2 -198.107145472999804
|
||
@@ 1 3 -198.076072869080065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0525 %
|
||
|
||
Double Excitation Contribution : 2.9475 %
|
||
|
||
||T1||/||T2|| : 5.7383
|
||
|
||
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 | | -0.681984 |
|
||
| 7 7 | 1 1 | 62 | | 0.681984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.035473 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.035473 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.046034 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.046034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.197030
|
||
|
||
Printed all double excitations greater than 0.034336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1615 %
|
||
|
||
Double Excitation Contribution : 3.8385 %
|
||
|
||
||T1||/||T2|| : 5.0052
|
||
|
||
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 | | 0.728287 |
|
||
| 5 5 | 1 1 | 41 | | 0.527851 |
|
||
| 6 6 | 1 1 | 55 | | -0.265834 |
|
||
| 7 7 | 1 1 | 62 | | -0.265834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.040916 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.070521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.196124
|
||
|
||
Printed all double excitations greater than 0.039184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1306 %
|
||
|
||
Double Excitation Contribution : 4.8694 %
|
||
|
||
||T1||/||T2|| : 4.4200
|
||
|
||
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 | | 0.357187 |
|
||
| 2 2 | 1 1 | 27 | | -0.341244 |
|
||
| 3 3 | 1 1 | 34 | | -0.341244 |
|
||
| 6 6 | 1 1 | 55 | | 0.535244 |
|
||
| 7 7 | 1 1 | 62 | | 0.535244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.044246 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.055697 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.055697 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.060240 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.060240 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | 0.050908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.195070
|
||
|
||
Printed all double excitations greater than 0.044133
|
||
|
||
--------------------------
|
||
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. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9951865646 27.0804039690
|
||
2 1.0537346533 28.6735785050
|
||
3 1.0675881948 29.0505525471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.226338461949609
|
||
@@ 1 2 -198.167790373266229
|
||
@@ 1 3 -198.153936831704442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2898 % / 0.3886 %
|
||
|
||
||T1||/||T2|| : 12.1002
|
||
|
||
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 | | 0.218896 |
|
||
| 2 2 | 1 1 | 27 | | 0.289762 |
|
||
| 3 3 | 1 1 | 34 | | 0.289762 |
|
||
| 5 5 | 1 1 | 41 | | 0.328981 |
|
||
| 6 6 | 1 1 | 55 | | 0.571017 |
|
||
| 7 7 | 1 1 | 62 | | 0.571017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.018886 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.018191 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.018191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199320
|
||
|
||
|
||
Printed all double excitations greater than 0.016473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2925 % / 0.6252 %
|
||
|
||
||T1||/||T2|| : 10.3904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.239230 |
|
||
| 3 3 | 1 1 | 34 | | 0.239230 |
|
||
| 6 6 | 1 1 | 55 | | -0.660879 |
|
||
| 7 7 | 1 1 | 62 | | 0.660879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.025731 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.019419 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.019957 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | 0.019419 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.019957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2962 % / 0.7579 %
|
||
|
||
||T1||/||T2|| : 9.6887
|
||
|
||
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 | | 0.603539 |
|
||
| 5 5 | 1 1 | 41 | | -0.730663 |
|
||
| 5 5 | 2 1 | 42 | | 0.258663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.022483 |
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.023288 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.024182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198943
|
||
|
||
|
||
Printed all double excitations greater than 0.020534
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3691637281 10.0454560430
|
||
2 0.8992644910 24.4702315712
|
||
3 1.0744251993 29.2365969023
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.852361298370113
|
||
@@ 2 2 -198.322260535510566
|
||
@@ 2 3 -198.147099827243807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1865 %
|
||
|
||
Double Excitation Contribution : 2.8135 %
|
||
|
||
||T1||/||T2|| : 5.8774
|
||
|
||
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 | | 0.957539 |
|
||
| 5 6 | 2 1 | 39 | | -0.221691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.069876 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.047708 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.034741 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.038971 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.035456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.197166
|
||
|
||
Printed all double excitations greater than 0.033547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8848 %
|
||
|
||
Double Excitation Contribution : 4.1152 %
|
||
|
||
||T1||/||T2|| : 4.8270
|
||
|
||
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 | | 0.207045 |
|
||
| 5 6 | 2 1 | 39 | | 0.947580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.044193 |
|
||
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.040689 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.061401 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.049102 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.041110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195842
|
||
|
||
Printed all double excitations greater than 0.040572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8769 %
|
||
|
||
Double Excitation Contribution : 5.1231 %
|
||
|
||
||T1||/||T2|| : 4.3034
|
||
|
||
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 | | 0.966553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.050970 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.060488 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.104837 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.066584 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.050921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194810
|
||
|
||
Printed all double excitations greater than 0.045268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3104786343 8.4485534058
|
||
2 0.8776055744 23.8808624706
|
||
3 1.0449079517 28.4333917368
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.911046392256907
|
||
@@ 2 2 -198.343919452088272
|
||
@@ 2 3 -198.176617074851151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2510 % / 0.6339 %
|
||
|
||
||T1||/||T2|| : 10.5838
|
||
|
||
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 | | 0.961692 |
|
||
| 5 6 | 2 1 | 39 | | -0.243535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.031535 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022767 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.022992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199113
|
||
|
||
|
||
Printed all double excitations greater than 0.018813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4414 % / 0.9053 %
|
||
|
||
||T1||/||T2|| : 8.5588
|
||
|
||
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 | | 0.225832 |
|
||
| 5 6 | 2 1 | 39 | | 0.941546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.035010 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.029611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.198649
|
||
|
||
|
||
Printed all double excitations greater than 0.023210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6876 % / 1.2109 %
|
||
|
||
||T1||/||T2|| : 7.1884
|
||
|
||
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 | | 0.958362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.030978 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.046852 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.029406 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.052351 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.033343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198092
|
||
|
||
|
||
Printed all double excitations greater than 0.027557
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3691637281 10.0454560430
|
||
2 0.8992644910 24.4702315712
|
||
3 1.0744251993 29.2365969023
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.852361298370113
|
||
@@ 3 2 -198.322260535510566
|
||
@@ 3 3 -198.147099827243807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1865 %
|
||
|
||
Double Excitation Contribution : 2.8135 %
|
||
|
||
||T1||/||T2|| : 5.8774
|
||
|
||
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 | | 0.957539 |
|
||
| 5 7 | 2 1 | 42 | | -0.221691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.047708 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.038971 |
|
||
| 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.034741 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.069876 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.035456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.197166
|
||
|
||
Printed all double excitations greater than 0.033547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8848 %
|
||
|
||
Double Excitation Contribution : 4.1152 %
|
||
|
||
||T1||/||T2|| : 4.8270
|
||
|
||
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 | | 0.207045 |
|
||
| 5 7 | 2 1 | 42 | | 0.947580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.044193 |
|
||
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.040689 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.061401 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.049102 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.041110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195842
|
||
|
||
Printed all double excitations greater than 0.040572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8769 %
|
||
|
||
Double Excitation Contribution : 5.1231 %
|
||
|
||
||T1||/||T2|| : 4.3034
|
||
|
||
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 | | 0.966553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.050970 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.050921 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.060488 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.104837 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.066584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194810
|
||
|
||
Printed all double excitations greater than 0.045268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3104786343 8.4485534058
|
||
2 0.8776055744 23.8808624706
|
||
3 1.0449079517 28.4333917368
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.911046392256907
|
||
@@ 3 2 -198.343919452088272
|
||
@@ 3 3 -198.176617074851151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2510 % / 0.6339 %
|
||
|
||
||T1||/||T2|| : 10.5838
|
||
|
||
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 | | 0.961692 |
|
||
| 5 7 | 2 1 | 42 | | -0.243535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022767 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.031535 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.022992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199113
|
||
|
||
|
||
Printed all double excitations greater than 0.018813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4414 % / 0.9053 %
|
||
|
||
||T1||/||T2|| : 8.5588
|
||
|
||
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 | | 0.225832 |
|
||
| 5 7 | 2 1 | 42 | | 0.941546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.035010 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.029611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.198649
|
||
|
||
|
||
Printed all double excitations greater than 0.023210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6876 % / 1.2109 %
|
||
|
||
||T1||/||T2|| : 7.1884
|
||
|
||
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 | | 0.958362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.046852 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.030978 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.029406 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.052351 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.033343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198092
|
||
|
||
|
||
Printed all double excitations greater than 0.027557
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
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 1.0810494976 29.4168532299
|
||
2 1.0846470443 29.5147474548
|
||
3 1.1963896945 32.5554196431
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.140475528890420
|
||
@@ 4 2 -198.136877982210251
|
||
@@ 4 3 -198.025135331972024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9965 %
|
||
|
||
Double Excitation Contribution : 3.0035 %
|
||
|
||
||T1||/||T2|| : 5.6828
|
||
|
||
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 | | 0.676679 |
|
||
| 7 6 | 1 1 | 24 | | -0.676679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.044657 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.044658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
Printed all double excitations greater than 0.034661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7170 %
|
||
|
||
Double Excitation Contribution : 3.2830 %
|
||
|
||
||T1||/||T2|| : 5.4277
|
||
|
||
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 | | 0.680810 |
|
||
| 7 6 | 1 1 | 24 | | 0.680799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.045955 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.045956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.196690
|
||
|
||
Printed all double excitations greater than 0.036238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7340 %
|
||
|
||
Double Excitation Contribution : 5.2660 %
|
||
|
||
||T1||/||T2|| : 4.2414
|
||
|
||
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 | | 0.677027 |
|
||
| 3 2 | 1 1 | 7 | | 0.676970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.077139 |
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.048702 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.047019 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.077146 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.048705 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.047021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.194663
|
||
|
||
Printed all double excitations greater than 0.045896
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
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 1.0537340076 28.6735609367
|
||
2 1.0820654036 29.4444974372
|
||
3 1.1859992317 32.2726807654
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.167791018888209
|
||
@@ 4 2 -198.139459622935306
|
||
@@ 4 3 -198.035525794859296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2925 % / 0.6252 %
|
||
|
||
||T1||/||T2|| : 10.3903
|
||
|
||
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 | | 0.239246 |
|
||
| 3 2 | 1 1 | 7 | | 0.239242 |
|
||
| 6 7 | 1 1 | 31 | | 0.660877 |
|
||
| 7 6 | 1 1 | 24 | | 0.660871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.019419 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.019956 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.019419 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.019957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3627 % / 0.7785 %
|
||
|
||
||T1||/||T2|| : 9.3070
|
||
|
||
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 | | -0.683586 |
|
||
| 7 6 | 1 1 | 24 | | 0.683588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.021936 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.022609 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.021937 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.022609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.198855
|
||
|
||
|
||
Printed all double excitations greater than 0.021366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8171 % / 1.3833 %
|
||
|
||
||T1||/||T2|| : 6.6669
|
||
|
||
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 | | 0.661792 |
|
||
| 3 2 | 1 1 | 7 | | 0.661665 |
|
||
| 6 7 | 1 1 | 31 | | -0.224510 |
|
||
| 7 6 | 1 1 | 24 | | -0.224467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.037228 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.037240 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.040098 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.040111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.197787
|
||
|
||
|
||
Printed all double excitations greater than 0.029667
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7708249453 20.9752137440
|
||
2 0.9304827078 25.3197224623
|
||
3 1.0127068336 27.5571547417
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.450700081260038
|
||
@@ 5 2 -198.291042318732735
|
||
@@ 5 3 -198.208818192895450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0681 %
|
||
|
||
Double Excitation Contribution : 2.9319 %
|
||
|
||
||T1||/||T2|| : 5.7539
|
||
|
||
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 | | 0.267801 |
|
||
| 3 7 | 1 1 | 63 | | 0.267801 |
|
||
| 5 1 | 1 2 | 15 | | 0.890317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.069763 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.052584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.197046
|
||
|
||
Printed all double excitations greater than 0.034246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6166 %
|
||
|
||
Double Excitation Contribution : 3.3834 %
|
||
|
||
||T1||/||T2|| : 5.3438
|
||
|
||
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 | | 0.692944 |
|
||
| 3 7 | 1 1 | 63 | | -0.692944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.050025 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.050025 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061131 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.061131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.196588
|
||
|
||
Printed all double excitations greater than 0.036788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7866 %
|
||
|
||
Double Excitation Contribution : 4.2134 %
|
||
|
||
||T1||/||T2|| : 4.7680
|
||
|
||
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 | | 0.607829 |
|
||
| 3 7 | 1 1 | 63 | | 0.607829 |
|
||
| 5 1 | 1 2 | 15 | | -0.357221 |
|
||
| 5 1 | 2 2 | 16 | | -0.243191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.060230 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.060230 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.058052 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.047250 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.047250 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.058052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.195741
|
||
|
||
Printed all double excitations greater than 0.041053
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5854898922 15.9319904085
|
||
2 0.8722694401 23.7356588698
|
||
3 0.9074625721 24.6933127058
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.636035134287255
|
||
@@ 5 2 -198.349255586395969
|
||
@@ 5 3 -198.314062454407519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1574 % / 0.3960 %
|
||
|
||
||T1||/||T2|| : 13.4059
|
||
|
||
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 | | 0.954418 |
|
||
| 5 1 | 2 2 | 16 | | -0.272168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003684 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.005321 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.009481 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.005790 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004758 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007014 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010640 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 15 | (-) 970 | -0.003573 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.007260 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004332 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004332 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014643 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.011177 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006339 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004048 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.003373 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007919 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007919 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010838 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005798 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004128 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004128 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.006767 |
|
||
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | 0.002996 |
|
||
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | 0.002996 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004725 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006076 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003499 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007014 |
|
||
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | -0.003216 |
|
||
| 6 1 2 1 | 3 2 1 2 | 31 15 | (+) 997 | 0.003821 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009969 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005219 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004178 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007057 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008605 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004097 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004443 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (+) 1279 | -0.003340 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003265 |
|
||
| 1 1 5 1 | 13 1 1 1 | 55 1 | (+) 55 | 0.003439 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004178 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003763 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007057 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008605 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004097 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004443 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (+) 1286 | -0.003340 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003265 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003465 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004614 |
|
||
| 2 1 6 1 | 7 1 1 1 | 62 1 | (+) 62 | 0.003439 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005400 |
|
||
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003631 |
|
||
| 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003577 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003465 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004614 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005102 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005068 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003120 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003397 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003538 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | 0.003116 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003399 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005068 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003120 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003397 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003538 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | 0.003116 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003399 |
|
||
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003039 |
|
||
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003139 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.008274 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003538 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.004392 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003777 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004484 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004376 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003512 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (+) 3895 | 0.003033 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003517 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009120 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011356 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003538 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.004392 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003777 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004484 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004376 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003512 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (+) 4371 | 0.003033 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003517 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009120 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011356 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003005 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003005 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.004196 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004114 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.004901 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006353 |
|
||
| 6 1 1 2 | 1 3 2 1 | 8 17 | (+) 5564 | -0.003427 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004497 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.007057 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007387 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004011 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.002978 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.002978 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003005 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003005 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.004196 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004114 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.004901 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006353 |
|
||
| 7 1 1 3 | 1 3 2 1 | 8 20 | (+) 8642 | -0.003427 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004497 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.007057 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007387 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004011 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.002978 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.002978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.002975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3972 % / 0.5617 %
|
||
|
||
||T1||/||T2|| : 10.1628
|
||
|
||
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 | | 0.685698 |
|
||
| 3 7 | 1 1 | 63 | | 0.685698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.023891 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.023891 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.020483 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.021013 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.021013 |
|
||
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.020483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.199039
|
||
|
||
|
||
Printed all double excitations greater than 0.019585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3942 % / 0.7472 %
|
||
|
||
||T1||/||T2|| : 9.3063
|
||
|
||
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 | | -0.697967 |
|
||
| 3 7 | 1 1 | 63 | | 0.697967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.024316 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.024316 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.024377 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.024377 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.023529 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.023529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198855
|
||
|
||
|
||
Printed all double excitations greater than 0.021368
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6301793317 17.1480519158
|
||
2 0.8012769824 21.8038558278
|
||
3 1.0042912156 27.3281541270
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.591345694825947
|
||
@@ 6 2 -198.420248044075862
|
||
@@ 6 3 -198.217233810893447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9834 %
|
||
|
||
Double Excitation Contribution : 4.0166 %
|
||
|
||
||T1||/||T2|| : 4.8884
|
||
|
||
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 | | 0.951493 |
|
||
| 5 2 | 2 1 | 16 | | -0.219162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.061812 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.099115 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.051545 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.046171 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.055132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.195942
|
||
|
||
Printed all double excitations greater than 0.040083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2988 %
|
||
|
||
Double Excitation Contribution : 3.7012 %
|
||
|
||
||T1||/||T2|| : 5.1008
|
||
|
||
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 | | 0.972476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.069815 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.049499 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.054474 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.045482 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.039071 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.048571 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.039432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196264
|
||
|
||
Printed all double excitations greater than 0.038477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4376 %
|
||
|
||
Double Excitation Contribution : 3.5624 %
|
||
|
||
||T1||/||T2|| : 5.2030
|
||
|
||
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 | | 0.961697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.063535 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.039539 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.047217 |
|
||
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.046015 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.047657 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.039736 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.042705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.196405
|
||
|
||
Printed all double excitations greater than 0.037749
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5811680946 15.8143883125
|
||
2 0.7817127357 21.2714855936
|
||
3 0.9955807742 27.0911309598
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.640356931925254
|
||
@@ 6 2 -198.439812290792787
|
||
@@ 6 3 -198.225944252280982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2765 % / 0.8237 %
|
||
|
||
||T1||/||T2|| : 9.4814
|
||
|
||
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 | | 0.961490 |
|
||
| 5 2 | 2 1 | 16 | | -0.237255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.028844 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.041181 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.022295 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.026656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198897
|
||
|
||
|
||
Printed all double excitations greater than 0.020978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4471 % / 0.8196 %
|
||
|
||
||T1||/||T2|| : 8.8285
|
||
|
||
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 | | 0.983787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.034319 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.024119 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.033659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198729
|
||
|
||
|
||
Printed all double excitations greater than 0.022510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3920 % / 0.8074 %
|
||
|
||
||T1||/||T2|| : 9.0762
|
||
|
||
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 | | 0.967905 |
|
||
| 5 2 | 2 1 | 16 | | -0.206001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.030954 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.022926 |
|
||
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.033305 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.022501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198797
|
||
|
||
|
||
Printed all double excitations greater than 0.021903
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6301793317 17.1480519158
|
||
2 0.8012769824 21.8038558278
|
||
3 1.0042912156 27.3281541270
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.591345694825947
|
||
@@ 7 2 -198.420248044075862
|
||
@@ 7 3 -198.217233810893447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9834 %
|
||
|
||
Double Excitation Contribution : 4.0166 %
|
||
|
||
||T1||/||T2|| : 4.8884
|
||
|
||
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 | | 0.951493 |
|
||
| 5 3 | 2 1 | 19 | | -0.219162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.061812 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.051545 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.099115 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.055132 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.046171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.195942
|
||
|
||
Printed all double excitations greater than 0.040083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2988 %
|
||
|
||
Double Excitation Contribution : 3.7012 %
|
||
|
||
||T1||/||T2|| : 5.1008
|
||
|
||
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 | | 0.972476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.069815 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.049499 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.054474 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.039071 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.045482 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.039432 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.048571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196264
|
||
|
||
Printed all double excitations greater than 0.038477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4376 %
|
||
|
||
Double Excitation Contribution : 3.5624 %
|
||
|
||
||T1||/||T2|| : 5.2030
|
||
|
||
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 | | 0.961697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.063535 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.047217 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.039539 |
|
||
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.046015 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.042705 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.039736 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.047657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.196405
|
||
|
||
Printed all double excitations greater than 0.037749
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5811680946 15.8143883125
|
||
2 0.7817127357 21.2714855936
|
||
3 0.9955807742 27.0911309598
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.640356931925226
|
||
@@ 7 2 -198.439812290792787
|
||
@@ 7 3 -198.225944252281010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2765 % / 0.8237 %
|
||
|
||
||T1||/||T2|| : 9.4814
|
||
|
||
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 | | 0.961490 |
|
||
| 5 3 | 2 1 | 19 | | -0.237255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.028844 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.041181 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.026656 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.022295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198897
|
||
|
||
|
||
Printed all double excitations greater than 0.020978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4471 % / 0.8196 %
|
||
|
||
||T1||/||T2|| : 8.8285
|
||
|
||
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 | | 0.983787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.034319 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.024119 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.033659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198729
|
||
|
||
|
||
Printed all double excitations greater than 0.022510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3920 % / 0.8074 %
|
||
|
||
||T1||/||T2|| : 9.0762
|
||
|
||
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 | | 0.967905 |
|
||
| 5 3 | 2 1 | 19 | | -0.206001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.030954 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.022926 |
|
||
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.033305 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.022501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198797
|
||
|
||
|
||
Printed all double excitations greater than 0.021903
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9304106715 25.3177622565
|
||
2 0.9304829132 25.3197280506
|
||
3 1.3494693638 36.7209293376
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.291114354969636
|
||
@@ 8 2 -198.291042113365506
|
||
@@ 8 3 -197.872055662728485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7565 %
|
||
|
||
Double Excitation Contribution : 3.2435 %
|
||
|
||
||T1||/||T2|| : 5.4617
|
||
|
||
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 | | -0.692413 |
|
||
| 3 6 | 1 1 | 24 | | 0.693661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.049877 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.049787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196730
|
||
|
||
Printed all double excitations greater than 0.036020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6166 %
|
||
|
||
Double Excitation Contribution : 3.3834 %
|
||
|
||
||T1||/||T2|| : 5.3438
|
||
|
||
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 | | 0.693617 |
|
||
| 3 6 | 1 1 | 24 | | 0.692270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.049977 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.050073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196588
|
||
|
||
Printed all double excitations greater than 0.036788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9092 %
|
||
|
||
Double Excitation Contribution : 5.0908 %
|
||
|
||
||T1||/||T2|| : 4.3178
|
||
|
||
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 | | 0.687730 |
|
||
| 7 2 | 1 1 | 7 | | 0.687790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.047500 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.047496 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.073906 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.073906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194843
|
||
|
||
Printed all double excitations greater than 0.045126
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9074649584 24.6933776403
|
||
2 0.9312504411 25.3406135483
|
||
3 1.3363075780 36.3627789272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.314060068109455
|
||
@@ 8 2 -198.290274585425323
|
||
@@ 8 3 -197.885217448532217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3942 % / 0.7472 %
|
||
|
||
||T1||/||T2|| : 9.3066
|
||
|
||
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 | | 0.697973 |
|
||
| 3 6 | 1 1 | 24 | | 0.697962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.024311 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.024311 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.023525 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.023525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198855
|
||
|
||
|
||
Printed all double excitations greater than 0.021367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4323 % / 0.8309 %
|
||
|
||
||T1||/||T2|| : 8.8409
|
||
|
||
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 | | 0.700134 |
|
||
| 3 6 | 1 1 | 24 | | -0.700132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.025191 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.025191 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.024360 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.024361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198733
|
||
|
||
|
||
Printed all double excitations greater than 0.022479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7275 % / 1.2856 %
|
||
|
||
||T1||/||T2|| : 6.9767
|
||
|
||
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 | | 0.696904 |
|
||
| 7 2 | 1 1 | 7 | | 0.696848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.035088 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.037765 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.035093 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.037770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.197977
|
||
|
||
|
||
Printed all double excitations greater than 0.028377
|
||
|
||
|
||
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 : -199.2215250265173552
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2162246878283156
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2224986104139077
|
||
Iter. 3: Coupled cluster CCSD energy : -199.2230939756842929
|
||
Iter. 4: Coupled cluster CCSD energy : -199.2231450192449813
|
||
Iter. 5: Coupled cluster CCSD energy : -199.2231537634624488
|
||
Iter. 6: Coupled cluster CCSD energy : -199.2231470687224828
|
||
Iter. 7: Coupled cluster CCSD energy : -199.2231452754861039
|
||
Iter. 8: Coupled cluster CCSD energy : -199.2231450903548478
|
||
Iter. 9: Coupled cluster CCSD energy : -199.2231450105292652
|
||
Iter. 10: Coupled cluster CCSD energy : -199.2231450070395056
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.223145007040
|
||
Final 2-norm of the CC vector function: 4.74927041D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7194867902
|
||
|
||
Total RSTAR energy: -199.2215250265
|
||
|
||
Total CCSD energy: -199.2231450070
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.9186896859 24.9988180133
|
||
2 0.9277841423 25.2462907595
|
||
3 1.0883327017 29.6150392935
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.304455321121196
|
||
@@ 1 2 -198.295360864759942
|
||
@@ 1 3 -198.134812305365557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2986 %
|
||
|
||
Double Excitation Contribution : 97.7014 %
|
||
|
||
||T1||/||T2|| : 0.1534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.105644 |
|
||
| 7 7 | 1 1 | 62 | | -0.105644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.595811 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.269791 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.595811 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.269791 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.202408 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.202408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.030322
|
||
|
||
Printed all double excitations greater than 0.197688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.6968 %
|
||
|
||
Double Excitation Contribution : 92.3032 %
|
||
|
||
||T1||/||T2|| : 0.2888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.234217 |
|
||
| 6 6 | 1 1 | 55 | | 0.092788 |
|
||
| 7 7 | 1 1 | 62 | | 0.092788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.575419 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.256735 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.575419 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.256735 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.201871 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.201871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.055486
|
||
|
||
Printed all double excitations greater than 0.192149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5006 %
|
||
|
||
Double Excitation Contribution : 3.4994 %
|
||
|
||
||T1||/||T2|| : 5.2513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.200618 |
|
||
| 3 3 | 1 1 | 34 | | 0.200618 |
|
||
| 6 6 | 1 1 | 55 | | -0.664425 |
|
||
| 7 7 | 1 1 | 62 | | 0.664425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.042076 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.042076 |
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.044448 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.044448 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.042482 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.042482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.196469
|
||
|
||
Printed all double excitations greater than 0.037413
|
||
|
||
--------------------------
|
||
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 0.9921337406 26.9973324038
|
||
2 1.0539718539 28.6800330627
|
||
3 1.0597746349 28.8379347672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.231011266413361
|
||
@@ 1 2 -198.169173153148733
|
||
@@ 1 3 -198.163370372104879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2710 % / 0.4684 %
|
||
|
||
||T1||/||T2|| : 11.5867
|
||
|
||
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 | | 0.216368 |
|
||
| 2 2 | 1 1 | 27 | | 0.307168 |
|
||
| 3 3 | 1 1 | 34 | | 0.307168 |
|
||
| 5 5 | 1 1 | 41 | | 0.358593 |
|
||
| 6 6 | 1 1 | 55 | | 0.552480 |
|
||
| 7 7 | 1 1 | 62 | | 0.552480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.018523 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.018342 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.018342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199259
|
||
|
||
|
||
Printed all double excitations greater than 0.017197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2089 % / 0.6608 %
|
||
|
||
||T1||/||T2|| : 10.6761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.277153 |
|
||
| 3 3 | 1 1 | 34 | | 0.277153 |
|
||
| 6 6 | 1 1 | 55 | | -0.646010 |
|
||
| 7 7 | 1 1 | 62 | | 0.646010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.026756 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.019125 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.019125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199128
|
||
|
||
|
||
Printed all double excitations greater than 0.018652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2620 % / 1.0928 %
|
||
|
||
||T1||/||T2|| : 8.5328
|
||
|
||
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 | | 0.546814 |
|
||
| 5 5 | 1 1 | 41 | | -0.754972 |
|
||
| 5 5 | 2 1 | 42 | | 0.273093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.029307 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.029023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.198641
|
||
|
||
|
||
Printed all double excitations greater than 0.023280
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3679110537 10.0113690374
|
||
2 0.9038540870 24.5951208321
|
||
3 1.0805829913 29.4041589475
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.855233953335443
|
||
@@ 2 2 -198.319290920001237
|
||
@@ 2 3 -198.142562015721381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5196 %
|
||
|
||
Double Excitation Contribution : 3.4804 %
|
||
|
||
||T1||/||T2|| : 5.2662
|
||
|
||
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 | | 0.952846 |
|
||
| 5 6 | 2 1 | 39 | | -0.226434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.089463 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.050900 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.046789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196489
|
||
|
||
Printed all double excitations greater than 0.037311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4437 %
|
||
|
||
Double Excitation Contribution : 4.5563 %
|
||
|
||
||T1||/||T2|| : 4.5769
|
||
|
||
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 | | 0.215051 |
|
||
| 5 6 | 2 1 | 39 | | 0.939250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.059805 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.045624 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.057444 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.051298 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.050151 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.045710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.195391
|
||
|
||
Printed all double excitations greater than 0.042691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0514 %
|
||
|
||
Double Excitation Contribution : 5.9486 %
|
||
|
||
||T1||/||T2|| : 3.9763
|
||
|
||
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 | | 0.958198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.051476 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.050510 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.129453 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.073075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193960
|
||
|
||
Printed all double excitations greater than 0.048779
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3076921255 8.3727286443
|
||
2 0.8804238940 23.9575528463
|
||
3 1.0501614332 28.5763462405
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.915452881577124
|
||
@@ 2 2 -198.342721113075356
|
||
@@ 2 3 -198.172983573867867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2047 % / 0.7965 %
|
||
|
||
||T1||/||T2|| : 9.9439
|
||
|
||
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 | | 0.959267 |
|
||
| 5 6 | 2 1 | 39 | | -0.249968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.036923 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.024305 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.028113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3309 % / 1.0204 %
|
||
|
||
||T1||/||T2|| : 8.5442
|
||
|
||
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 | | 0.220910 |
|
||
| 5 6 | 1 1 | 38 | | 0.235535 |
|
||
| 5 6 | 2 1 | 39 | | 0.931232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.029709 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.029653 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.024181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198644
|
||
|
||
|
||
Printed all double excitations greater than 0.023249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5629 % / 1.4378 %
|
||
|
||
||T1||/||T2|| : 6.9987
|
||
|
||
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 | | 0.946606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.046052 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.066380 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.037689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.197989
|
||
|
||
|
||
Printed all double excitations greater than 0.028290
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3679110537 10.0113690374
|
||
2 0.9038540870 24.5951208321
|
||
3 1.0805829913 29.4041589475
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.855233953335443
|
||
@@ 3 2 -198.319290920001237
|
||
@@ 3 3 -198.142562015721381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5196 %
|
||
|
||
Double Excitation Contribution : 3.4804 %
|
||
|
||
||T1||/||T2|| : 5.2662
|
||
|
||
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 | | 0.952846 |
|
||
| 5 7 | 2 1 | 42 | | -0.226434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.050900 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.046789 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.089463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196489
|
||
|
||
Printed all double excitations greater than 0.037311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4437 %
|
||
|
||
Double Excitation Contribution : 4.5563 %
|
||
|
||
||T1||/||T2|| : 4.5769
|
||
|
||
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 | | 0.215051 |
|
||
| 5 7 | 2 1 | 42 | | 0.939250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.045624 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.059805 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.057444 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.051298 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.045710 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.050151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.195391
|
||
|
||
Printed all double excitations greater than 0.042691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0514 %
|
||
|
||
Double Excitation Contribution : 5.9486 %
|
||
|
||
||T1||/||T2|| : 3.9763
|
||
|
||
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 | | 0.958198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.051476 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.050510 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.129453 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.073075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193960
|
||
|
||
Printed all double excitations greater than 0.048779
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3076921255 8.3727286443
|
||
2 0.8804238940 23.9575528463
|
||
3 1.0501614332 28.5763462405
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.915452881577153
|
||
@@ 3 2 -198.342721113075356
|
||
@@ 3 3 -198.172983573867867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2047 % / 0.7965 %
|
||
|
||
||T1||/||T2|| : 9.9439
|
||
|
||
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 | | 0.959267 |
|
||
| 5 7 | 2 1 | 42 | | -0.249968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.024305 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.036923 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.028113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3309 % / 1.0204 %
|
||
|
||
||T1||/||T2|| : 8.5442
|
||
|
||
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 | | 0.220910 |
|
||
| 5 7 | 1 1 | 41 | | 0.235535 |
|
||
| 5 7 | 2 1 | 42 | | 0.931232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.029709 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.029653 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.024181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198644
|
||
|
||
|
||
Printed all double excitations greater than 0.023249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5629 % / 1.4378 %
|
||
|
||
||T1||/||T2|| : 6.9987
|
||
|
||
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 | | 0.946606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.046052 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.066380 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.037689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.197989
|
||
|
||
|
||
Printed all double excitations greater than 0.028290
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.9186894053 24.9988103768
|
||
2 1.0830712828 29.4718688019
|
||
3 1.0883325517 29.6150352138
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.304455601755251
|
||
@@ 4 2 -198.140073724281791
|
||
@@ 4 3 -198.134812455290785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2819 %
|
||
|
||
Double Excitation Contribution : 98.7181 %
|
||
|
||
||T1||/||T2|| : 0.1140
|
||
|
||
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 | | -0.078894 |
|
||
| 7 6 | 1 1 | 24 | | -0.078894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.889889 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.201477 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.201477 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.302316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.022644
|
||
|
||
Printed all double excitations greater than 0.198714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9363 %
|
||
|
||
Double Excitation Contribution : 3.0637 %
|
||
|
||
||T1||/||T2|| : 5.6250
|
||
|
||
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 | | 0.211640 |
|
||
| 3 2 | 1 1 | 7 | | -0.211640 |
|
||
| 6 7 | 1 1 | 31 | | 0.662482 |
|
||
| 7 6 | 1 1 | 24 | | -0.662482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.041714 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.041714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.196912
|
||
|
||
Printed all double excitations greater than 0.035007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6523 %
|
||
|
||
Double Excitation Contribution : 4.3477 %
|
||
|
||
||T1||/||T2|| : 4.6905
|
||
|
||
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 | | 0.199730 |
|
||
| 3 2 | 1 1 | 7 | | 0.199730 |
|
||
| 6 7 | 1 1 | 31 | | 0.661500 |
|
||
| 7 6 | 1 1 | 24 | | 0.661500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.088499 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.047219 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.042296 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.042296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.195604
|
||
|
||
Printed all double excitations greater than 0.041702
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8932268518 24.3059390509
|
||
2 1.0539758825 28.6801426877
|
||
3 1.0849062857 29.5218017729
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.329918155240904
|
||
@@ 4 2 -198.169169124505657
|
||
@@ 4 3 -198.138238721307715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2329 % / 95.6106 %
|
||
|
||
||T1||/||T2|| : 0.2083
|
||
|
||
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 | | 0.142192 |
|
||
| 7 6 | 1 1 | 24 | | -0.142192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.889875 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.200704 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.200704 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.252088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.040775
|
||
|
||
|
||
Printed all double excitations greater than 0.195799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1304 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2089 % / 0.6608 %
|
||
|
||
||T1||/||T2|| : 10.6766
|
||
|
||
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 | | 0.277149 |
|
||
| 3 2 | 1 1 | 7 | | 0.277149 |
|
||
| 6 7 | 1 1 | 31 | | 0.646011 |
|
||
| 7 6 | 1 1 | 24 | | 0.646012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.019119 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.019119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199128
|
||
|
||
|
||
Printed all double excitations greater than 0.018651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2418 % / 1.0028 %
|
||
|
||
||T1||/||T2|| : 8.9077
|
||
|
||
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 | | -0.222187 |
|
||
| 3 2 | 1 1 | 7 | | 0.222187 |
|
||
| 6 7 | 1 1 | 31 | | -0.665895 |
|
||
| 7 6 | 1 1 | 24 | | 0.665895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.040329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198751
|
||
|
||
|
||
Printed all double excitations greater than 0.022312
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7689534135 20.9242867734
|
||
2 0.9338637757 25.4117260012
|
||
3 1.0229435410 27.8357097183
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.454191593574791
|
||
@@ 5 2 -198.289281231309332
|
||
@@ 5 3 -198.200201466074418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2957 %
|
||
|
||
Double Excitation Contribution : 3.7043 %
|
||
|
||
||T1||/||T2|| : 5.0986
|
||
|
||
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 | | 0.261824 |
|
||
| 3 7 | 1 1 | 63 | | 0.261824 |
|
||
| 5 1 | 1 2 | 15 | | 0.888142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.088552 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.196261
|
||
|
||
Printed all double excitations greater than 0.038493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4085 %
|
||
|
||
Double Excitation Contribution : 3.5915 %
|
||
|
||
||T1||/||T2|| : 5.1811
|
||
|
||
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 | | 0.690911 |
|
||
| 3 7 | 1 1 | 63 | | -0.690911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.049290 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.049290 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.060686 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.060686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196376
|
||
|
||
Printed all double excitations greater than 0.037902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4466 %
|
||
|
||
Double Excitation Contribution : 4.5534 %
|
||
|
||
||T1||/||T2|| : 4.5784
|
||
|
||
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 | | 0.607429 |
|
||
| 3 7 | 1 1 | 63 | | 0.607429 |
|
||
| 5 1 | 1 2 | 15 | | -0.343210 |
|
||
| 5 1 | 2 2 | 16 | | -0.257009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.056883 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.056883 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.043849 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.054057 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.054057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.195394
|
||
|
||
Printed all double excitations greater than 0.042678
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5763337081 15.6828379649
|
||
2 0.8723458755 23.7377387831
|
||
3 0.9092224937 24.7412026073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.646811298917811
|
||
@@ 5 2 -198.350799131505283
|
||
@@ 5 3 -198.313922513381357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3439 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1400 % / 0.5161 %
|
||
|
||
||T1||/||T2|| : 12.3049
|
||
|
||
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 | | 0.951869 |
|
||
| 5 1 | 2 2 | 16 | | -0.277880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003970 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008179 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.010265 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007344 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004256 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007400 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004206 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.011602 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005999 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005886 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005886 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013965 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.009397 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006349 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.003647 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007923 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007923 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.013271 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007281 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004023 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004023 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009019 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.006003 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.007144 |
|
||
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003511 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003830 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007400 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009968 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006398 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005316 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007013 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008953 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003543 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004296 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003386 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005316 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004244 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007013 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008953 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003543 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004296 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003386 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003486 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005412 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003501 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005049 |
|
||
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003438 |
|
||
| 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003445 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003486 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005412 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.008265 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004786 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004166 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003940 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003498 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004786 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004166 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003940 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003498 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.008790 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.004763 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003335 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004434 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004214 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003443 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003363 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009340 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012708 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003670 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.004763 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003335 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004434 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004214 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003443 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003363 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009340 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012708 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003670 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008138 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.004218 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003881 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003504 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008942 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005931 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003924 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003617 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.004772 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004621 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006292 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007666 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005000 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.003818 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003764 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003764 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008138 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.004218 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003881 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003504 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008942 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005931 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003924 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003617 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.004772 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004621 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006292 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007666 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005000 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003764 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.003818 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.199343
|
||
|
||
|
||
Printed all double excitations greater than 0.003240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3302 % / 0.6935 %
|
||
|
||
||T1||/||T2|| : 9.8328
|
||
|
||
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 | | 0.683004 |
|
||
| 3 7 | 1 1 | 63 | | 0.683004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.024802 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.024802 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.022273 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.022273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.020236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2969 % / 0.9787 %
|
||
|
||
||T1||/||T2|| : 8.7975
|
||
|
||
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 | | -0.696023 |
|
||
| 3 7 | 1 1 | 63 | | 0.696023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.024736 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.024736 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.029586 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.029586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198720
|
||
|
||
|
||
Printed all double excitations greater than 0.022588
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6196905743 16.8626383091
|
||
2 0.8061090088 21.9353419523
|
||
3 1.0056755656 27.3658242065
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.603454432718735
|
||
@@ 6 2 -198.417035998286138
|
||
@@ 6 3 -198.217469441425209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1776 %
|
||
|
||
Double Excitation Contribution : 6.8224 %
|
||
|
||
||T1||/||T2|| : 3.6956
|
||
|
||
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 | | 0.935381 |
|
||
| 5 2 | 2 1 | 16 | | -0.225265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.075469 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.161857 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.069302 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.070988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.193057
|
||
|
||
Printed all double excitations greater than 0.052239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0977 %
|
||
|
||
Double Excitation Contribution : 3.9023 %
|
||
|
||
||T1||/||T2|| : 4.9625
|
||
|
||
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 | | 0.970017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.069219 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.047428 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.051813 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046777 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.055497 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.039958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196059
|
||
|
||
Printed all double excitations greater than 0.039508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8321 %
|
||
|
||
Double Excitation Contribution : 4.1679 %
|
||
|
||
||T1||/||T2|| : 4.7951
|
||
|
||
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 | | 0.955488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.058866 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.058756 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.043725 |
|
||
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.041814 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.043968 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.053468 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.043755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.195788
|
||
|
||
Printed all double excitations greater than 0.040831
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5758554179 15.6698230247
|
||
2 0.7857300576 21.3808024817
|
||
3 0.9952502858 27.0821379133
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.647289589182463
|
||
@@ 6 2 -198.437414949473634
|
||
@@ 6 3 -198.227894721191632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2047 % / 1.2232 %
|
||
|
||
||T1||/||T2|| : 8.3088
|
||
|
||
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 | | 0.957696 |
|
||
| 5 2 | 2 1 | 16 | | -0.244769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.034887 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.060220 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025164 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.032582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198567
|
||
|
||
|
||
Printed all double excitations greater than 0.023898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3424 % / 0.8629 %
|
||
|
||
||T1||/||T2|| : 9.0538
|
||
|
||
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 | | 0.981779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.034971 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.023334 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.030419 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025058 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.023828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3041 % / 1.0165 %
|
||
|
||
||T1||/||T2|| : 8.6442
|
||
|
||
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 | | 0.963158 |
|
||
| 5 2 | 2 1 | 16 | | -0.223952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.028909 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.028392 |
|
||
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.029277 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.024518 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.024068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198675
|
||
|
||
|
||
Printed all double excitations greater than 0.022984
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6196905743 16.8626383091
|
||
2 0.8061090088 21.9353419523
|
||
3 1.0056755656 27.3658242065
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.603454432718735
|
||
@@ 7 2 -198.417035998286138
|
||
@@ 7 3 -198.217469441425209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1776 %
|
||
|
||
Double Excitation Contribution : 6.8224 %
|
||
|
||
||T1||/||T2|| : 3.6956
|
||
|
||
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 | | 0.935381 |
|
||
| 5 3 | 2 1 | 19 | | -0.225265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.075469 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.069302 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.161857 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.070988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.193057
|
||
|
||
Printed all double excitations greater than 0.052239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0977 %
|
||
|
||
Double Excitation Contribution : 3.9023 %
|
||
|
||
||T1||/||T2|| : 4.9625
|
||
|
||
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 | | 0.970017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.069219 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.047428 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.051813 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046777 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.039958 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.055497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196059
|
||
|
||
Printed all double excitations greater than 0.039508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8321 %
|
||
|
||
Double Excitation Contribution : 4.1679 %
|
||
|
||
||T1||/||T2|| : 4.7951
|
||
|
||
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 | | 0.955488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.058866 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.043725 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.058756 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.043968 |
|
||
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.041814 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.043755 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.053468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.195788
|
||
|
||
Printed all double excitations greater than 0.040831
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5758554179 15.6698230247
|
||
2 0.7857300576 21.3808024817
|
||
3 0.9952502858 27.0821379133
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.647289589182463
|
||
@@ 7 2 -198.437414949473663
|
||
@@ 7 3 -198.227894721191632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2047 % / 1.2232 %
|
||
|
||
||T1||/||T2|| : 8.3088
|
||
|
||
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 | | 0.957696 |
|
||
| 5 3 | 2 1 | 19 | | -0.244769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.034887 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.060220 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.032582 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198567
|
||
|
||
|
||
Printed all double excitations greater than 0.023898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3424 % / 0.8629 %
|
||
|
||
||T1||/||T2|| : 9.0538
|
||
|
||
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 | | 0.981779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.034971 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.023334 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.030419 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025058 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.023828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3041 % / 1.0165 %
|
||
|
||
||T1||/||T2|| : 8.6442
|
||
|
||
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 | | 0.963158 |
|
||
| 5 3 | 2 1 | 19 | | -0.223952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.028909 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.028392 |
|
||
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.029277 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.024068 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.024518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198675
|
||
|
||
|
||
Printed all double excitations greater than 0.022984
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.9324652934 25.3736713604
|
||
2 0.9338638726 25.4117286373
|
||
3 1.0481963309 28.5228730883
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.290679713666407
|
||
@@ 8 2 -198.289281134434020
|
||
@@ 8 3 -198.174948676114525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4063 %
|
||
|
||
Double Excitation Contribution : 4.5937 %
|
||
|
||
||T1||/||T2|| : 4.5573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.687123 |
|
||
| 3 6 | 1 1 | 24 | | 0.687123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.049242 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.049242 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.074478 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.074478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195352
|
||
|
||
Printed all double excitations greater than 0.042866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4084 %
|
||
|
||
Double Excitation Contribution : 3.5916 %
|
||
|
||
||T1||/||T2|| : 5.1810
|
||
|
||
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 | | 0.690911 |
|
||
| 3 6 | 1 1 | 24 | | 0.690911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.049291 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.049291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196376
|
||
|
||
Printed all double excitations greater than 0.037903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9488 %
|
||
|
||
Double Excitation Contribution : 98.0512 %
|
||
|
||
||T1||/||T2|| : 0.1410
|
||
|
||
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 | | -0.087343 |
|
||
| 3 6 | 1 1 | 24 | | 0.087343 |
|
||
| 6 3 | 1 1 | 14 | | -0.044635 |
|
||
| 7 2 | 1 1 | 7 | | 0.044635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.664981 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.664981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.027920
|
||
|
||
Printed all double excitations greater than 0.198042
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.9092218746 24.7411857628
|
||
2 0.9340697608 25.4173311388
|
||
3 1.0520389483 28.6274360257
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.313923132404824
|
||
@@ 8 2 -198.289075246286586
|
||
@@ 8 3 -198.171106058753139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2969 % / 0.9787 %
|
||
|
||
||T1||/||T2|| : 8.7976
|
||
|
||
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 | | 0.696023 |
|
||
| 3 6 | 1 1 | 24 | | 0.696022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.024733 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.024733 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.029589 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.029589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198720
|
||
|
||
|
||
Printed all double excitations greater than 0.022588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3309 % / 0.8859 %
|
||
|
||
||T1||/||T2|| : 9.0104
|
||
|
||
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 | | 0.698815 |
|
||
| 3 6 | 1 1 | 24 | | -0.698815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.025023 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.025023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2078 % / 94.6523 %
|
||
|
||
||T1||/||T2|| : 0.2328
|
||
|
||
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 | | 0.127402 |
|
||
| 3 6 | 1 1 | 24 | | 0.127402 |
|
||
| 6 3 | 1 1 | 14 | | 0.094375 |
|
||
| 7 2 | 1 1 | 7 | | 0.094375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.653486 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.653487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.045343
|
||
|
||
|
||
Printed all double excitations greater than 0.194792
|
||
|
||
|
||
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 : -199.2231450070395056
|
||
Iter. 1: Coupled cluster CC3 energy : -199.2367180431506597
|
||
Iter. 2: Coupled cluster CC3 energy : -199.2362234110141515
|
||
Iter. 3: Coupled cluster CC3 energy : -199.2365836454616499
|
||
Iter. 4: Coupled cluster CC3 energy : -199.2366011859778325
|
||
Iter. 5: Coupled cluster CC3 energy : -199.2365921959077468
|
||
Iter. 6: Coupled cluster CC3 energy : -199.2365912128542789
|
||
Iter. 7: Coupled cluster CC3 energy : -199.2365916926784166
|
||
Iter. 8: Coupled cluster CC3 energy : -199.2365914571576582
|
||
Iter. 9: Coupled cluster CC3 energy : -199.2365914967425056
|
||
Iter. 10: Coupled cluster CC3 energy : -199.2365914826312689
|
||
Iter. 11: Coupled cluster CC3 energy : -199.2365914880555806
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.236591488056
|
||
Final 2-norm of the CC vector function: 7.57374644D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7194867902
|
||
|
||
Total RSTAR energy: -199.2231450070
|
||
|
||
Total CC3 energy: -199.2365914881
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 1.088333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7482483353 20.3608729354
|
||
2 0.7692803410 20.9331829236
|
||
3 1.0880205402 29.6065449480
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.488343152789099
|
||
@@ 1 2 -198.467311147074838
|
||
@@ 1 3 -198.148570947843751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5733 %
|
||
|
||
Double Excitation Contribution : 99.4267 %
|
||
|
||
||T1||/||T2|| : 0.0759
|
||
|
||
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 | | 0.051227 |
|
||
| 7 7 | 1 1 | 62 | | -0.051227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.614227 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.277188 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.614227 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.277188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.015143
|
||
|
||
Printed all double excitations greater than 0.199426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5923 %
|
||
|
||
Double Excitation Contribution : 97.4077 %
|
||
|
||
||T1||/||T2|| : 0.1631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.138519 |
|
||
| 6 6 | 1 1 | 55 | | 0.049724 |
|
||
| 7 7 | 1 1 | 62 | | 0.049724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.598996 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.270071 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.598996 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.270071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.032202
|
||
|
||
Printed all double excitations greater than 0.197391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1030 %
|
||
|
||
Double Excitation Contribution : 3.8970 %
|
||
|
||
||T1||/||T2|| : 4.9659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.198396 |
|
||
| 3 3 | 1 1 | 34 | | 0.198396 |
|
||
| 6 6 | 1 1 | 55 | | -0.663579 |
|
||
| 7 7 | 1 1 | 62 | | 0.663579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.046030 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.046030 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.041214 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.041214 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.048909 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.048909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196064
|
||
|
||
Printed all double excitations greater than 0.039482
|
||
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= 1.088021
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748258 20.361140
|
||
2 0.769289 20.933421
|
||
3 1.088020 29.606535
|
||
|
||
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 -198.148571319672328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5733 %
|
||
|
||
Double Excitation Contribution : 99.4267 %
|
||
|
||
||T1||/||T2|| : 0.0759
|
||
|
||
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 | | 0.051229 |
|
||
| 7 7 | 1 1 | 62 | | -0.051229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.614227 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.277188 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.614227 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.277188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.015144
|
||
|
||
Printed all double excitations greater than 0.199426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5923 %
|
||
|
||
Double Excitation Contribution : 97.4077 %
|
||
|
||
||T1||/||T2|| : 0.1631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.138519 |
|
||
| 6 6 | 1 1 | 55 | | 0.049724 |
|
||
| 7 7 | 1 1 | 62 | | 0.049724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.598996 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.270071 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.598996 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.270071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.032202
|
||
|
||
Printed all double excitations greater than 0.197391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1030 %
|
||
|
||
Double Excitation Contribution : 3.8970 %
|
||
|
||
||T1||/||T2|| : 4.9659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.198397 |
|
||
| 3 3 | 1 1 | 34 | | 0.198397 |
|
||
| 6 6 | 1 1 | 55 | | -0.663579 |
|
||
| 7 7 | 1 1 | 62 | | 0.663579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.046030 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.046030 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.041214 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.041214 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.048909 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.048909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196064
|
||
|
||
Printed all double excitations greater than 0.039482
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.769289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.758100 20.628946
|
||
2 0.778210 21.176171
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.778210
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757844 20.621987
|
||
2 0.777978 21.169847
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.777978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757850 20.622159
|
||
2 0.777983 21.170002
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.458608214403711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6138 %
|
||
|
||
Double Excitation Contribution : 99.3862 %
|
||
|
||
||T1||/||T2|| : 0.0786
|
||
|
||
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 | | 0.053110 |
|
||
| 7 7 | 1 1 | 62 | | -0.053110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.612142 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.278442 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.612142 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.278442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.015669
|
||
|
||
Printed all double excitations greater than 0.199385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6991 %
|
||
|
||
Double Excitation Contribution : 97.3009 %
|
||
|
||
||T1||/||T2|| : 0.1666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.140936 |
|
||
| 6 6 | 1 1 | 55 | | 0.051337 |
|
||
| 7 7 | 1 1 | 62 | | 0.051337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.597084 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.271000 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.597084 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.271000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
Printed all single excitations greater than 0.032858
|
||
|
||
Printed all double excitations greater than 0.197282
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.757850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.758428 20.637878
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.758428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.758412 20.637454
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.478178998554057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6159 %
|
||
|
||
Double Excitation Contribution : 99.3841 %
|
||
|
||
||T1||/||T2|| : 0.0787
|
||
|
||
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 | | 0.053210 |
|
||
| 7 7 | 1 1 | 62 | | -0.053210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.612023 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.278512 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.612023 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.278512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.015696
|
||
|
||
Printed all double excitations greater than 0.199383
|
||
|
||
--------------------------
|
||
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= 1.059775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9935435375 27.0356949283
|
||
2 1.0550524937 28.7094387664
|
||
3 1.0572128945 28.7682262633
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.243047950552921
|
||
@@ 1 2 -198.181538994405429
|
||
@@ 1 3 -198.179378593580509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3255 % / 0.5757 %
|
||
|
||
||T1||/||T2|| : 10.4861
|
||
|
||
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 | | 0.215432 |
|
||
| 2 2 | 1 1 | 27 | | 0.307099 |
|
||
| 3 3 | 1 1 | 34 | | 0.307099 |
|
||
| 5 5 | 1 1 | 41 | | 0.372447 |
|
||
| 6 6 | 1 1 | 55 | | 0.547351 |
|
||
| 7 7 | 1 1 | 62 | | 0.547351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020916 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.020523 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.018987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2532 % / 0.7919 %
|
||
|
||
||T1||/||T2|| : 9.7306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.279434 |
|
||
| 3 3 | 1 1 | 34 | | 0.279434 |
|
||
| 6 6 | 1 1 | 55 | | -0.644333 |
|
||
| 7 7 | 1 1 | 62 | | 0.644333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.030415 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.021735 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.021735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.020446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3252 % / 1.3740 %
|
||
|
||
||T1||/||T2|| : 7.6060
|
||
|
||
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 | | 0.536010 |
|
||
| 5 5 | 1 1 | 41 | | -0.754760 |
|
||
| 5 5 | 2 1 | 42 | | 0.274570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.032493 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.031965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.198294
|
||
|
||
|
||
Printed all double excitations greater than 0.026071
|
||
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= 1.057213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.993540 27.035599
|
||
2 1.055048 28.709315
|
||
3 1.057212 28.768191
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.179379898774414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3255 % / 0.5757 %
|
||
|
||
||T1||/||T2|| : 10.4861
|
||
|
||
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 | | 0.215439 |
|
||
| 2 2 | 1 1 | 27 | | 0.307099 |
|
||
| 3 3 | 1 1 | 34 | | 0.307099 |
|
||
| 5 5 | 1 1 | 41 | | 0.372437 |
|
||
| 6 6 | 1 1 | 55 | | 0.547352 |
|
||
| 7 7 | 1 1 | 62 | | 0.547352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020916 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.020523 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.018987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2532 % / 0.7919 %
|
||
|
||
||T1||/||T2|| : 9.7306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.279434 |
|
||
| 3 3 | 1 1 | 34 | | 0.279434 |
|
||
| 6 6 | 1 1 | 55 | | -0.644333 |
|
||
| 7 7 | 1 1 | 62 | | 0.644333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.030415 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.021735 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.021735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.020446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3252 % / 1.3740 %
|
||
|
||
||T1||/||T2|| : 7.6060
|
||
|
||
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 | | 0.536007 |
|
||
| 5 5 | 1 1 | 41 | | -0.754766 |
|
||
| 5 5 | 2 1 | 42 | | 0.274571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.032493 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.031965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.198294
|
||
|
||
|
||
Printed all double excitations greater than 0.026071
|
||
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= 1.055048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.993537 27.035519
|
||
2 1.055044 28.709211
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.181547374205849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3255 % / 0.5757 %
|
||
|
||
||T1||/||T2|| : 10.4861
|
||
|
||
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 | | 0.215439 |
|
||
| 2 2 | 1 1 | 27 | | 0.307099 |
|
||
| 3 3 | 1 1 | 34 | | 0.307099 |
|
||
| 5 5 | 1 1 | 41 | | 0.372437 |
|
||
| 6 6 | 1 1 | 55 | | 0.547352 |
|
||
| 7 7 | 1 1 | 62 | | 0.547352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020916 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.020523 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.018987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2532 % / 0.7919 %
|
||
|
||
||T1||/||T2|| : 9.7306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.279434 |
|
||
| 3 3 | 1 1 | 34 | | 0.279434 |
|
||
| 6 6 | 1 1 | 55 | | -0.644333 |
|
||
| 7 7 | 1 1 | 62 | | 0.644333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.030415 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.021735 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.021735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.020446
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.993537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.993506 27.034685
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.243085064201210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3244 % / 0.5743 %
|
||
|
||
||T1||/||T2|| : 10.5005
|
||
|
||
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 | | 0.215428 |
|
||
| 2 2 | 1 1 | 27 | | 0.307071 |
|
||
| 3 3 | 1 1 | 34 | | 0.307071 |
|
||
| 5 5 | 1 1 | 41 | | 0.372390 |
|
||
| 6 6 | 1 1 | 55 | | 0.547396 |
|
||
| 7 7 | 1 1 | 62 | | 0.547396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020865 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.020490 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199099
|
||
|
||
|
||
Printed all double excitations greater than 0.018961
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.080583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3665616301 9.9746493526
|
||
2 0.9024500866 24.5569160355
|
||
3 1.0777906166 29.3281745654
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.870029857981763
|
||
@@ 2 2 -198.334141401504553
|
||
@@ 2 3 -198.158800871483521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8438 %
|
||
|
||
Double Excitation Contribution : 4.1562 %
|
||
|
||
||T1||/||T2|| : 4.8021
|
||
|
||
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 | | 0.948880 |
|
||
| 5 6 | 2 1 | 39 | | -0.228163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.104179 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057296 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.049384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.195800
|
||
|
||
Printed all double excitations greater than 0.040774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9661 %
|
||
|
||
Double Excitation Contribution : 6.0339 %
|
||
|
||
||T1||/||T2|| : 3.9463
|
||
|
||
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 | | 0.218397 |
|
||
| 5 6 | 2 1 | 39 | | 0.930783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074656 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.058487 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.067054 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056700 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.059970 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.059327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.193872
|
||
|
||
Printed all double excitations greater than 0.049128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4978 %
|
||
|
||
Double Excitation Contribution : 8.5022 %
|
||
|
||
||T1||/||T2|| : 3.2805
|
||
|
||
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 | | 0.947294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060072 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.060372 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.171142 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.086612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.191309
|
||
|
||
Printed all double excitations greater than 0.058317
|
||
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= 1.077791
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366563 9.974700
|
||
2 0.902447 24.556838
|
||
3 1.077790 29.328151
|
||
|
||
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 -198.158801729888353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8438 %
|
||
|
||
Double Excitation Contribution : 4.1562 %
|
||
|
||
||T1||/||T2|| : 4.8021
|
||
|
||
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 | | 0.948881 |
|
||
| 5 6 | 2 1 | 39 | | -0.228159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.104179 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057296 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.049384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.195800
|
||
|
||
Printed all double excitations greater than 0.040774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9662 %
|
||
|
||
Double Excitation Contribution : 6.0338 %
|
||
|
||
||T1||/||T2|| : 3.9463
|
||
|
||
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 | | 0.218387 |
|
||
| 5 6 | 2 1 | 39 | | 0.930787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074655 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.058487 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.067052 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056699 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.059971 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.059324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.193872
|
||
|
||
Printed all double excitations greater than 0.049127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4995 %
|
||
|
||
Double Excitation Contribution : 8.5005 %
|
||
|
||
||T1||/||T2|| : 3.2809
|
||
|
||
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 | | 0.947303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060067 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.060356 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.171127 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.086608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.191311
|
||
|
||
Printed all double excitations greater than 0.058311
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.902447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366723 9.979040
|
||
2 0.902414 24.555938
|
||
|
||
Converged root to diff. 0.000033 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.334177350689743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8669 %
|
||
|
||
Double Excitation Contribution : 4.1331 %
|
||
|
||
||T1||/||T2|| : 4.8161
|
||
|
||
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 | | 0.949062 |
|
||
| 5 6 | 2 1 | 39 | | -0.227921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.103702 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057115 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.049323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.195823
|
||
|
||
Printed all double excitations greater than 0.040660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0418 %
|
||
|
||
Double Excitation Contribution : 5.9582 %
|
||
|
||
||T1||/||T2|| : 3.9729
|
||
|
||
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 | | 0.217922 |
|
||
| 5 6 | 2 1 | 39 | | 0.931331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.073878 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.057777 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.066697 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056536 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.059536 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.058680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.193950
|
||
|
||
Printed all double excitations greater than 0.048819
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367178 9.991410
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367177 9.991403
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.869414168168134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9271 %
|
||
|
||
Double Excitation Contribution : 4.0729 %
|
||
|
||
||T1||/||T2|| : 4.8531
|
||
|
||
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 | | 0.949526 |
|
||
| 5 6 | 2 1 | 39 | | -0.227333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.102456 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.056626 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.049163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.195885
|
||
|
||
Printed all double excitations greater than 0.040363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.050161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3069821889 8.3534102865
|
||
2 0.8795292463 23.9332082450
|
||
3 1.0479205011 28.5153673762
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.929609299202667
|
||
@@ 2 2 -198.357062241753908
|
||
@@ 2 3 -198.188670986981293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2331 % / 0.9546 %
|
||
|
||
||T1||/||T2|| : 9.1210
|
||
|
||
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 | | 0.957582 |
|
||
| 5 6 | 2 1 | 39 | | -0.252592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.043182 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027190 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4400 % / 1.3600 %
|
||
|
||
||T1||/||T2|| : 7.3863
|
||
|
||
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 | | 0.220603 |
|
||
| 5 6 | 1 1 | 38 | | 0.241087 |
|
||
| 5 6 | 2 1 | 39 | | 0.927316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029865 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034400 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.034531 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.029143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198192
|
||
|
||
|
||
Printed all double excitations greater than 0.026832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8186 % / 2.1004 %
|
||
|
||
||T1||/||T2|| : 5.7669
|
||
|
||
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 | | 0.945828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.059779 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.034285 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.087841 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.044873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.197059
|
||
|
||
|
||
Printed all double excitations greater than 0.034171
|
||
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= 1.047921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.306982 8.353394
|
||
2 0.879523 23.933027
|
||
3 1.047910 28.515079
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.188681574886886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2331 % / 0.9546 %
|
||
|
||
||T1||/||T2|| : 9.1210
|
||
|
||
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 | | 0.957583 |
|
||
| 5 6 | 2 1 | 39 | | -0.252588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.043182 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027190 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4400 % / 1.3600 %
|
||
|
||
||T1||/||T2|| : 7.3862
|
||
|
||
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 | | 0.220586 |
|
||
| 5 6 | 1 1 | 38 | | 0.241079 |
|
||
| 5 6 | 2 1 | 39 | | 0.927322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029865 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034400 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.034532 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.029143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198192
|
||
|
||
|
||
Printed all double excitations greater than 0.026833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8186 % / 2.1004 %
|
||
|
||
||T1||/||T2|| : 5.7670
|
||
|
||
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 | | 0.945832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.059779 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.034285 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.087840 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.044873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.197059
|
||
|
||
|
||
Printed all double excitations greater than 0.034170
|
||
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= 0.879523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307121 8.357178
|
||
2 0.879477 23.931777
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.357114852072755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2321 % / 0.9491 %
|
||
|
||
||T1||/||T2|| : 9.1466
|
||
|
||
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 | | 0.957686 |
|
||
| 5 6 | 2 1 | 39 | | -0.252335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.042984 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027113 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4346 % / 1.3439 %
|
||
|
||
||T1||/||T2|| : 7.4316
|
||
|
||
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 | | 0.220356 |
|
||
| 5 6 | 1 1 | 38 | | 0.240571 |
|
||
| 5 6 | 2 1 | 39 | | 0.927640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029528 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034201 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.034356 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.028939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198214
|
||
|
||
|
||
Printed all double excitations greater than 0.026672
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.307121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307566 8.369306
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.307566
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307566 8.369307
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.929025096186166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2294 % / 0.9327 %
|
||
|
||
||T1||/||T2|| : 9.2222
|
||
|
||
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 | | 0.957968 |
|
||
| 5 6 | 2 1 | 39 | | -0.251667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.042361 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.026872 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198834
|
||
|
||
|
||
Printed all double excitations greater than 0.021561
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.080583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3665616301 9.9746493526
|
||
2 0.9024500866 24.5569160355
|
||
3 1.0777906166 29.3281745654
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.870029857981763
|
||
@@ 3 2 -198.334141401504553
|
||
@@ 3 3 -198.158800871483521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8438 %
|
||
|
||
Double Excitation Contribution : 4.1562 %
|
||
|
||
||T1||/||T2|| : 4.8021
|
||
|
||
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 | | 0.948880 |
|
||
| 5 7 | 2 1 | 42 | | -0.228163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057296 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.049384 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.104179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.195800
|
||
|
||
Printed all double excitations greater than 0.040774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9661 %
|
||
|
||
Double Excitation Contribution : 6.0339 %
|
||
|
||
||T1||/||T2|| : 3.9463
|
||
|
||
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 | | 0.218397 |
|
||
| 5 7 | 2 1 | 42 | | 0.930783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.058487 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074656 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.067054 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056700 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.059327 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.059970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.193872
|
||
|
||
Printed all double excitations greater than 0.049128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4978 %
|
||
|
||
Double Excitation Contribution : 8.5022 %
|
||
|
||
||T1||/||T2|| : 3.2805
|
||
|
||
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 | | 0.947294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060072 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.060372 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.171142 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.086612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.191309
|
||
|
||
Printed all double excitations greater than 0.058317
|
||
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= 1.077791
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366563 9.974700
|
||
2 0.902447 24.556838
|
||
3 1.077790 29.328151
|
||
|
||
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 -198.158801729888324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8438 %
|
||
|
||
Double Excitation Contribution : 4.1562 %
|
||
|
||
||T1||/||T2|| : 4.8021
|
||
|
||
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 | | 0.948881 |
|
||
| 5 7 | 2 1 | 42 | | -0.228159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057296 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.049384 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.104179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.195800
|
||
|
||
Printed all double excitations greater than 0.040774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9662 %
|
||
|
||
Double Excitation Contribution : 6.0338 %
|
||
|
||
||T1||/||T2|| : 3.9463
|
||
|
||
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 | | 0.218387 |
|
||
| 5 7 | 2 1 | 42 | | 0.930787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.058487 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074655 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.067052 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056699 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.059324 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.059971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.193872
|
||
|
||
Printed all double excitations greater than 0.049127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4995 %
|
||
|
||
Double Excitation Contribution : 8.5005 %
|
||
|
||
||T1||/||T2|| : 3.2809
|
||
|
||
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 | | 0.947303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060067 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.060356 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.171127 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.086608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.191311
|
||
|
||
Printed all double excitations greater than 0.058311
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.902447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366723 9.979040
|
||
2 0.902414 24.555938
|
||
|
||
Converged root to diff. 0.000033 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.334177350689714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8669 %
|
||
|
||
Double Excitation Contribution : 4.1331 %
|
||
|
||
||T1||/||T2|| : 4.8161
|
||
|
||
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 | | 0.949062 |
|
||
| 5 7 | 2 1 | 42 | | -0.227921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057115 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.049323 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.103702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.195823
|
||
|
||
Printed all double excitations greater than 0.040660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0418 %
|
||
|
||
Double Excitation Contribution : 5.9582 %
|
||
|
||
||T1||/||T2|| : 3.9729
|
||
|
||
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 | | 0.217922 |
|
||
| 5 7 | 2 1 | 42 | | 0.931331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.057777 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.073878 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.066697 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056536 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.058680 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.059536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.193950
|
||
|
||
Printed all double excitations greater than 0.048819
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367178 9.991410
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367177 9.991403
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.869414168168134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9271 %
|
||
|
||
Double Excitation Contribution : 4.0729 %
|
||
|
||
||T1||/||T2|| : 4.8531
|
||
|
||
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 | | 0.949526 |
|
||
| 5 7 | 2 1 | 42 | | -0.227333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.056626 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.049163 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.102456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.195885
|
||
|
||
Printed all double excitations greater than 0.040363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.050161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3069821889 8.3534102865
|
||
2 0.8795292463 23.9332082450
|
||
3 1.0479205011 28.5153673762
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.929609299202639
|
||
@@ 3 2 -198.357062241753908
|
||
@@ 3 3 -198.188670986981293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2331 % / 0.9546 %
|
||
|
||
||T1||/||T2|| : 9.1210
|
||
|
||
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 | | 0.957582 |
|
||
| 5 7 | 2 1 | 42 | | -0.252592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027190 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.043182 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4400 % / 1.3600 %
|
||
|
||
||T1||/||T2|| : 7.3863
|
||
|
||
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 | | 0.220603 |
|
||
| 5 7 | 1 1 | 41 | | 0.241087 |
|
||
| 5 7 | 2 1 | 42 | | 0.927316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029865 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034400 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.034531 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.029143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198192
|
||
|
||
|
||
Printed all double excitations greater than 0.026832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8186 % / 2.1004 %
|
||
|
||
||T1||/||T2|| : 5.7669
|
||
|
||
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 | | 0.945828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.059779 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.034285 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.087841 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.044873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.197059
|
||
|
||
|
||
Printed all double excitations greater than 0.034171
|
||
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= 1.047921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.306982 8.353394
|
||
2 0.879523 23.933027
|
||
3 1.047910 28.515079
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.188681574886886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2331 % / 0.9546 %
|
||
|
||
||T1||/||T2|| : 9.1210
|
||
|
||
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 | | 0.957583 |
|
||
| 5 7 | 2 1 | 42 | | -0.252588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027190 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.043182 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4400 % / 1.3600 %
|
||
|
||
||T1||/||T2|| : 7.3862
|
||
|
||
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 | | 0.220586 |
|
||
| 5 7 | 1 1 | 41 | | 0.241079 |
|
||
| 5 7 | 2 1 | 42 | | 0.927322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029865 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034400 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.034532 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.029143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198192
|
||
|
||
|
||
Printed all double excitations greater than 0.026833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8186 % / 2.1004 %
|
||
|
||
||T1||/||T2|| : 5.7670
|
||
|
||
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 | | 0.945832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.059779 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.034285 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.087840 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.044873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.197059
|
||
|
||
|
||
Printed all double excitations greater than 0.034170
|
||
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= 0.879523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307121 8.357178
|
||
2 0.879477 23.931777
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.357114852072726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2321 % / 0.9491 %
|
||
|
||
||T1||/||T2|| : 9.1466
|
||
|
||
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 | | 0.957686 |
|
||
| 5 7 | 2 1 | 42 | | -0.252335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027113 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.042984 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4346 % / 1.3439 %
|
||
|
||
||T1||/||T2|| : 7.4316
|
||
|
||
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 | | 0.220356 |
|
||
| 5 7 | 1 1 | 41 | | 0.240571 |
|
||
| 5 7 | 2 1 | 42 | | 0.927640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029528 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034201 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.034356 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.028939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198214
|
||
|
||
|
||
Printed all double excitations greater than 0.026672
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.307121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307566 8.369306
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.307566
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307566 8.369307
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.929025096186137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2294 % / 0.9327 %
|
||
|
||
||T1||/||T2|| : 9.2222
|
||
|
||
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 | | 0.957968 |
|
||
| 5 7 | 2 1 | 42 | | -0.251667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.026872 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.042361 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198834
|
||
|
||
|
||
Printed all double excitations greater than 0.021561
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.088333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7482485440 20.3608786163
|
||
2 1.0840105721 29.4974281664
|
||
3 1.0880203654 29.6065401913
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.488342944018200
|
||
@@ 4 2 -198.152580915908516
|
||
@@ 4 3 -198.148571122650083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3171 %
|
||
|
||
Double Excitation Contribution : 99.6829 %
|
||
|
||
||T1||/||T2|| : 0.0564
|
||
|
||
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 | | -0.038096 |
|
||
| 7 6 | 1 1 | 24 | | -0.038096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.913558 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.206135 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.206135 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.240452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.011262
|
||
|
||
Printed all double excitations greater than 0.199683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3231 %
|
||
|
||
Double Excitation Contribution : 3.6769 %
|
||
|
||
||T1||/||T2|| : 5.1183
|
||
|
||
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 | | 0.212040 |
|
||
| 3 2 | 1 1 | 7 | | -0.212040 |
|
||
| 6 7 | 1 1 | 31 | | 0.660028 |
|
||
| 7 6 | 1 1 | 24 | | -0.660028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.047873 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196289
|
||
|
||
Printed all double excitations greater than 0.038351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4553 %
|
||
|
||
Double Excitation Contribution : 4.5447 %
|
||
|
||
||T1||/||T2|| : 4.5830
|
||
|
||
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 | | 0.197729 |
|
||
| 3 2 | 1 1 | 7 | | 0.197729 |
|
||
| 6 7 | 1 1 | 31 | | 0.661339 |
|
||
| 7 6 | 1 1 | 24 | | 0.661339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.053140 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043378 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043378 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.048744 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.048744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195402
|
||
|
||
Printed all double excitations greater than 0.042637
|
||
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= 1.088020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748259 20.361162
|
||
2 1.084010 29.497418
|
||
3 1.088020 29.606532
|
||
|
||
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 -198.148571427524729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3171 %
|
||
|
||
Double Excitation Contribution : 99.6829 %
|
||
|
||
||T1||/||T2|| : 0.0564
|
||
|
||
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 | | -0.038097 |
|
||
| 7 6 | 1 1 | 24 | | -0.038097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.913558 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.206135 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.206135 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.240452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.011262
|
||
|
||
Printed all double excitations greater than 0.199683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3231 %
|
||
|
||
Double Excitation Contribution : 3.6769 %
|
||
|
||
||T1||/||T2|| : 5.1183
|
||
|
||
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 | | 0.212040 |
|
||
| 3 2 | 1 1 | 7 | | -0.212040 |
|
||
| 6 7 | 1 1 | 31 | | 0.660028 |
|
||
| 7 6 | 1 1 | 24 | | -0.660028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.047873 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196289
|
||
|
||
Printed all double excitations greater than 0.038351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4553 %
|
||
|
||
Double Excitation Contribution : 4.5447 %
|
||
|
||
||T1||/||T2|| : 4.5830
|
||
|
||
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 | | 0.197729 |
|
||
| 3 2 | 1 1 | 7 | | 0.197729 |
|
||
| 6 7 | 1 1 | 31 | | 0.661338 |
|
||
| 7 6 | 1 1 | 24 | | 0.661338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.053142 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043378 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043378 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.048744 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.048744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195402
|
||
|
||
Printed all double excitations greater than 0.042637
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.084010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748392 20.364790
|
||
2 1.084005 29.497285
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.152586182301917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3173 %
|
||
|
||
Double Excitation Contribution : 99.6827 %
|
||
|
||
||T1||/||T2|| : 0.0564
|
||
|
||
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 | | -0.038108 |
|
||
| 7 6 | 1 1 | 24 | | -0.038108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.913532 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.206148 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.206148 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.240513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.011265
|
||
|
||
Printed all double excitations greater than 0.199682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3231 %
|
||
|
||
Double Excitation Contribution : 3.6769 %
|
||
|
||
||T1||/||T2|| : 5.1183
|
||
|
||
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 | | 0.212040 |
|
||
| 3 2 | 1 1 | 7 | | -0.212040 |
|
||
| 6 7 | 1 1 | 31 | | 0.660028 |
|
||
| 7 6 | 1 1 | 24 | | -0.660028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.047873 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196289
|
||
|
||
Printed all double excitations greater than 0.038351
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.748392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.758697 20.645201
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.758697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.758404 20.637222
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.758404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.758412 20.637450
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.478179136348928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3413 %
|
||
|
||
Double Excitation Contribution : 99.6587 %
|
||
|
||
||T1||/||T2|| : 0.0585
|
||
|
||
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 | | -0.039608 |
|
||
| 7 6 | 1 1 | 24 | | -0.039608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.910933 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.207264 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.207264 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.247081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.011684
|
||
|
||
Printed all double excitations greater than 0.199658
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.084906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7145981330 19.4452043530
|
||
2 1.0550699179 28.7099129042
|
||
3 1.0848203784 29.5194641144
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.521993355048380
|
||
@@ 4 2 -198.181521570161408
|
||
@@ 4 3 -198.151771109694437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2112 % / 98.7259 %
|
||
|
||
||T1||/||T2|| : 0.1036
|
||
|
||
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 | | 0.069756 |
|
||
| 7 6 | 1 1 | 24 | | -0.069756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.923822 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.205602 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.205602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.020619
|
||
|
||
|
||
Printed all double excitations greater than 0.198934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2535 % / 0.7927 %
|
||
|
||
||T1||/||T2|| : 9.7254
|
||
|
||
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 | | 0.279470 |
|
||
| 3 2 | 1 1 | 7 | | 0.279470 |
|
||
| 6 7 | 1 1 | 31 | | 0.644313 |
|
||
| 7 6 | 1 1 | 24 | | 0.644313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.021749 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.021749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3188 % / 1.1116 %
|
||
|
||
||T1||/||T2|| : 8.3010
|
||
|
||
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 | | -0.221628 |
|
||
| 3 2 | 1 1 | 7 | | 0.221628 |
|
||
| 6 7 | 1 1 | 31 | | -0.665361 |
|
||
| 7 6 | 1 1 | 24 | | 0.665361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.026012 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023995 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.023995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198564
|
||
|
||
|
||
Printed all double excitations greater than 0.023920
|
||
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= 1.084820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.714601 19.445290
|
||
2 1.055070 28.709909
|
||
3 1.084820 29.519460
|
||
|
||
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 -198.151771278517572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2112 % / 98.7259 %
|
||
|
||
||T1||/||T2|| : 0.1037
|
||
|
||
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 | | 0.069757 |
|
||
| 7 6 | 1 1 | 24 | | -0.069757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.923821 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.205602 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.205602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.020620
|
||
|
||
|
||
Printed all double excitations greater than 0.198934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2535 % / 0.7927 %
|
||
|
||
||T1||/||T2|| : 9.7254
|
||
|
||
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 | | 0.279470 |
|
||
| 3 2 | 1 1 | 7 | | 0.279470 |
|
||
| 6 7 | 1 1 | 31 | | 0.644313 |
|
||
| 7 6 | 1 1 | 24 | | 0.644313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.021749 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.021749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3188 % / 1.1116 %
|
||
|
||
||T1||/||T2|| : 8.3010
|
||
|
||
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 | | -0.221628 |
|
||
| 3 2 | 1 1 | 7 | | 0.221628 |
|
||
| 6 7 | 1 1 | 31 | | -0.665361 |
|
||
| 7 6 | 1 1 | 24 | | 0.665361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.026012 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023995 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.023995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198564
|
||
|
||
|
||
Printed all double excitations greater than 0.023920
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.055070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.715687 19.474832
|
||
2 1.055050 28.709364
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.181541755792040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2111 % / 98.7181 %
|
||
|
||
||T1||/||T2|| : 0.1040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.070035 |
|
||
| 7 6 | 1 1 | 24 | | -0.070035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.923533 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.205757 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.205757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.020696
|
||
|
||
|
||
Printed all double excitations greater than 0.198926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2532 % / 0.7918 %
|
||
|
||
||T1||/||T2|| : 9.7310
|
||
|
||
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 | | 0.279434 |
|
||
| 3 2 | 1 1 | 7 | | 0.279434 |
|
||
| 6 7 | 1 1 | 31 | | 0.644333 |
|
||
| 7 6 | 1 1 | 24 | | 0.644333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.021738 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.021738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.020445
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.715687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.726986 19.782308
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.726986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.726640 19.772892
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.726640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.726651 19.773179
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.509940512135614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2104 % / 98.6318 %
|
||
|
||
||T1||/||T2|| : 0.1082
|
||
|
||
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 | | 0.073013 |
|
||
| 7 6 | 1 1 | 24 | | -0.073013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.920691 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.207141 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.207141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.021520
|
||
|
||
|
||
Printed all double excitations greater than 0.198839
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.022944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7651699437 20.8213333249
|
||
2 0.9343970687 25.4262376420
|
||
3 1.0206987741 27.7746265037
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.471421544320549
|
||
@@ 5 2 -198.302194419320898
|
||
@@ 5 3 -198.215892713991849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6420 %
|
||
|
||
Double Excitation Contribution : 4.3580 %
|
||
|
||
||T1||/||T2|| : 4.6847
|
||
|
||
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 | | 0.243231 |
|
||
| 3 7 | 1 1 | 63 | | 0.243231 |
|
||
| 5 1 | 1 2 | 15 | | 0.895500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.100303 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.064591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.195593
|
||
|
||
Printed all double excitations greater than 0.041752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3569 %
|
||
|
||
Double Excitation Contribution : 4.6431 %
|
||
|
||
||T1||/||T2|| : 4.5318
|
||
|
||
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 | | 0.686961 |
|
||
| 3 7 | 1 1 | 63 | | -0.686961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.057059 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.057059 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068333 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195302
|
||
|
||
Printed all double excitations greater than 0.043096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2439 %
|
||
|
||
Double Excitation Contribution : 6.7561 %
|
||
|
||
||T1||/||T2|| : 3.7150
|
||
|
||
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 | | 0.603370 |
|
||
| 3 7 | 1 1 | 63 | | 0.603370 |
|
||
| 5 1 | 1 2 | 15 | | -0.333116 |
|
||
| 5 1 | 2 2 | 16 | | -0.245326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.065623 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.065623 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.054542 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.062506 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.062506 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.057920 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.052457 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.057920 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.052457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.193126
|
||
|
||
Printed all double excitations greater than 0.051985
|
||
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= 1.020699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765174 20.821431
|
||
2 0.934394 25.426156
|
||
3 1.020696 27.774540
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.215895890174238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6420 %
|
||
|
||
Double Excitation Contribution : 4.3580 %
|
||
|
||
||T1||/||T2|| : 4.6847
|
||
|
||
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 | | 0.243242 |
|
||
| 3 7 | 1 1 | 63 | | 0.243242 |
|
||
| 5 1 | 1 2 | 15 | | 0.895494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.100302 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.064590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.195593
|
||
|
||
Printed all double excitations greater than 0.041752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3569 %
|
||
|
||
Double Excitation Contribution : 4.6431 %
|
||
|
||
||T1||/||T2|| : 4.5318
|
||
|
||
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 | | 0.686961 |
|
||
| 3 7 | 1 1 | 63 | | -0.686961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.057059 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.057059 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068333 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195302
|
||
|
||
Printed all double excitations greater than 0.043096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2439 %
|
||
|
||
Double Excitation Contribution : 6.7561 %
|
||
|
||
||T1||/||T2|| : 3.7150
|
||
|
||
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 | | 0.603370 |
|
||
| 3 7 | 1 1 | 63 | | 0.603370 |
|
||
| 5 1 | 1 2 | 15 | | -0.333116 |
|
||
| 5 1 | 2 2 | 16 | | -0.245326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.065623 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.065623 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.054542 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.062506 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.062506 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.057920 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.052457 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.057920 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.052457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.193126
|
||
|
||
Printed all double excitations greater than 0.051985
|
||
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= 0.934394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765333 20.825761
|
||
2 0.934345 25.424819
|
||
|
||
Converged root to diff. 0.000049 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.302246549042962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6541 %
|
||
|
||
Double Excitation Contribution : 4.3459 %
|
||
|
||
||T1||/||T2|| : 4.6915
|
||
|
||
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 | | 0.243728 |
|
||
| 3 7 | 1 1 | 63 | | 0.243728 |
|
||
| 5 1 | 1 2 | 15 | | 0.895302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.100114 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.064483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.195606
|
||
|
||
Printed all double excitations greater than 0.041694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3878 %
|
||
|
||
Double Excitation Contribution : 4.6122 %
|
||
|
||
||T1||/||T2|| : 4.5477
|
||
|
||
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 | | 0.687078 |
|
||
| 3 7 | 1 1 | 63 | | -0.687078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.056885 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.056885 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068132 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.195333
|
||
|
||
Printed all double excitations greater than 0.042952
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.765333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765626 20.833749
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.765626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765626 20.833737
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.470965714328798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6756 %
|
||
|
||
Double Excitation Contribution : 4.3244 %
|
||
|
||
||T1||/||T2|| : 4.7037
|
||
|
||
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 | | 0.244652 |
|
||
| 3 7 | 1 1 | 63 | | 0.244652 |
|
||
| 5 1 | 1 2 | 15 | | 0.894926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.099768 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.064287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.195628
|
||
|
||
Printed all double excitations greater than 0.041591
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.909222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5763695349 15.6838128612
|
||
2 0.8713270513 23.7100151656
|
||
3 0.8983575842 24.4455533828
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.660221953149488
|
||
@@ 5 2 -198.365264436749840
|
||
@@ 5 3 -198.338233903811101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1537 % / 0.5856 %
|
||
|
||
||T1||/||T2|| : 11.5872
|
||
|
||
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 | | 0.951635 |
|
||
| 5 1 | 2 2 | 16 | | -0.277721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004081 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008820 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011096 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007573 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004478 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007816 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004484 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.012105 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006343 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006132 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006132 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015972 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.010068 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006588 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.003695 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008714 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008714 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014347 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007870 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004306 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004306 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009487 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.006114 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.007344 |
|
||
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003623 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003871 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007816 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010615 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006743 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005577 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007772 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009888 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003862 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004617 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003480 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005577 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004459 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007772 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009888 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003862 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004617 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003480 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003533 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005539 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003591 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005147 |
|
||
| 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003452 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003533 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005539 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.008898 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004929 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004233 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004084 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004929 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004233 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004084 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009147 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003505 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005035 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004392 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004346 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003570 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010155 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013556 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003918 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003505 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005035 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004392 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004346 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003570 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010155 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013556 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003918 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009218 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.004656 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004157 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003642 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010066 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006576 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.004298 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003708 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.006934 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005674 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006863 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008146 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005267 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004479 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004271 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004271 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009218 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.004656 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004157 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003642 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010066 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006576 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.004298 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003708 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.006934 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005674 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006863 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008146 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005267 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004271 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004479 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199259
|
||
|
||
|
||
Printed all double excitations greater than 0.003439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4115 % / 2.7193 %
|
||
|
||
||T1||/||T2|| : 5.5624
|
||
|
||
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 | | 0.676532 |
|
||
| 3 7 | 1 1 | 63 | | 0.676532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.093773 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.093773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.196844
|
||
|
||
|
||
Printed all double excitations greater than 0.035388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3686 % / 19.9712 %
|
||
|
||
||T1||/||T2|| : 1.9790
|
||
|
||
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 | | -0.627279 |
|
||
| 3 7 | 1 1 | 63 | | 0.627279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.291653 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.291653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.178505
|
||
|
||
|
||
Printed all double excitations greater than 0.090199
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.898358
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576377 15.684017
|
||
2 0.871327 23.710001
|
||
3 0.898465 24.448468
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.898465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576377 15.684015
|
||
2 0.871327 23.710006
|
||
3 0.898464 24.448463
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.338126991416942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1537 % / 0.5856 %
|
||
|
||
||T1||/||T2|| : 11.5871
|
||
|
||
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 | | 0.951635 |
|
||
| 5 1 | 2 2 | 16 | | -0.277721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004081 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008820 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011096 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007573 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004478 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007816 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004484 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.012105 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006343 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006132 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006132 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015972 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.010068 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006588 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.003695 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008714 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008714 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014346 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007870 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004306 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004306 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009487 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.006114 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.007344 |
|
||
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003623 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003871 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007816 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010615 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006743 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005577 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007772 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009888 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003862 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004616 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003480 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005577 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004459 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007772 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009888 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003862 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004616 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003480 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003533 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005539 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003591 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005147 |
|
||
| 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003452 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003533 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005539 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.008898 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004929 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004233 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004084 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004929 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004233 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004084 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009147 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003505 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005036 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004392 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004346 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003570 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010155 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013556 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003918 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003505 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005036 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004392 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004346 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003570 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010155 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013556 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003918 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009218 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.004656 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004157 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003642 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010066 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006576 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.004298 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003708 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.006935 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005674 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006863 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008146 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005267 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004479 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004271 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004271 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009218 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.004656 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004157 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003642 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010066 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006576 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.004298 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003708 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.006935 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005674 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006863 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008146 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005267 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004271 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004479 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199259
|
||
|
||
|
||
Printed all double excitations greater than 0.003439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8707 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4112 % / 2.7181 %
|
||
|
||
||T1||/||T2|| : 5.5638
|
||
|
||
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 | | 0.676539 |
|
||
| 3 7 | 1 1 | 63 | | 0.676539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.093753 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.093753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.196846
|
||
|
||
|
||
Printed all double excitations greater than 0.035380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.9340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3686 % / 19.6974 %
|
||
|
||
||T1||/||T2|| : 1.9959
|
||
|
||
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 | | -0.628338 |
|
||
| 3 7 | 1 1 | 63 | | 0.628338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.289535 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.289535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.178812
|
||
|
||
|
||
Printed all double excitations greater than 0.089590
|
||
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= 0.871327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576413 15.684987
|
||
2 0.871356 23.710792
|
||
|
||
Converged root to diff. -0.000029 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.365235873283240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1536 % / 0.5852 %
|
||
|
||
||T1||/||T2|| : 11.5911
|
||
|
||
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 | | 0.951643 |
|
||
| 5 1 | 2 2 | 16 | | -0.277702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004080 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008817 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011091 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007572 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004476 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007813 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004483 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.012103 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006342 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006129 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006129 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015962 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.010063 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006588 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.003695 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008709 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008709 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014342 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007867 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004304 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004304 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009485 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.006113 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.007343 |
|
||
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003622 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003871 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007813 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010612 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006741 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005575 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007766 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009881 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003859 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004614 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003480 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005575 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004458 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007766 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009881 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003859 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004614 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003480 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003533 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005539 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003590 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005147 |
|
||
| 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003452 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003533 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005539 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.008894 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004928 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004233 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004083 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004928 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004233 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004083 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009143 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003502 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005033 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004393 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004346 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003569 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010150 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013551 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003917 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003502 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005033 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004393 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004346 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003569 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010150 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013551 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003917 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009214 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.004655 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004156 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003642 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010061 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006571 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.004298 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003707 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.006917 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005668 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006859 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008143 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005265 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004478 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004269 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004269 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009214 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.004655 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004156 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003642 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010061 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006571 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.004298 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003707 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.006917 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005668 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006859 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008143 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005265 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004269 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004478 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199260
|
||
|
||
|
||
Printed all double excitations greater than 0.003438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4107 % / 2.6536 %
|
||
|
||
||T1||/||T2|| : 5.6244
|
||
|
||
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 | | 0.676738 |
|
||
| 3 7 | 1 1 | 63 | | 0.676738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.092240 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.092240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.196912
|
||
|
||
|
||
Printed all double excitations greater than 0.035010
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.576413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576739 15.693854
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.576739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576738 15.693849
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.659853127754218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1529 % / 0.5816 %
|
||
|
||
||T1||/||T2|| : 11.6253
|
||
|
||
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 | | 0.951705 |
|
||
| 5 1 | 2 2 | 16 | | -0.277540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004077 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008785 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011050 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007566 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004468 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007796 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004471 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.012084 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006331 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006113 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006113 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015855 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.010034 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006580 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.003696 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008665 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008665 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014298 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007837 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004289 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004289 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009461 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.006108 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.007337 |
|
||
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003618 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003870 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007796 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010582 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006729 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005564 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007719 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009826 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003843 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004597 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003475 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005564 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004450 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007719 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009826 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003843 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004597 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003475 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003533 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005536 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003581 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005143 |
|
||
| 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003452 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003533 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005536 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.008856 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004925 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004230 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004073 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003433 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004925 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004230 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004073 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003433 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009129 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003480 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005014 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004396 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004342 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003565 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010106 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013516 |
|
||
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003907 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003480 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005014 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004396 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004342 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003565 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010106 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013516 |
|
||
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003907 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009148 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.004631 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004145 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003637 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009994 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006533 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.004279 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003701 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.006824 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005609 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006822 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008124 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005255 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004427 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004243 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004243 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009148 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.004631 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004145 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003637 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009994 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006533 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.004279 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003701 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.006824 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005609 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006822 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008124 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005255 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004243 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004427 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199264
|
||
|
||
|
||
Printed all double excitations greater than 0.003428
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.005676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6139224458 16.7056795485
|
||
2 0.8068239886 21.9547975428
|
||
3 1.0052547605 27.3543735181
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.622669042231081
|
||
@@ 6 2 -198.429767499487070
|
||
@@ 6 3 -198.231336727508932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2429 %
|
||
|
||
Double Excitation Contribution : 9.7571 %
|
||
|
||
||T1||/||T2|| : 3.0412
|
||
|
||
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 | | 0.919731 |
|
||
| 5 2 | 2 1 | 16 | | -0.224799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.090627 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.212114 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075160 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.065261 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.082762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.189993
|
||
|
||
Printed all double excitations greater than 0.062473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1057 %
|
||
|
||
Double Excitation Contribution : 4.8943 %
|
||
|
||
||T1||/||T2|| : 4.4082
|
||
|
||
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 | | 0.965454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.080838 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.052502 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.059133 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.053931 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.045556 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.063342 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.046967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.195044
|
||
|
||
Printed all double excitations greater than 0.044246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3028 %
|
||
|
||
Double Excitation Contribution : 5.6972 %
|
||
|
||
||T1||/||T2|| : 4.0685
|
||
|
||
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 | | 0.948848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.067950 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.075995 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.048018 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.068025 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.059888 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.049981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.194219
|
||
|
||
Printed all double excitations greater than 0.047738
|
||
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= 1.005255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.613923 16.705695
|
||
2 0.806823 21.954776
|
||
3 1.005254 27.354360
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.231337206275867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2429 %
|
||
|
||
Double Excitation Contribution : 9.7571 %
|
||
|
||
||T1||/||T2|| : 3.0412
|
||
|
||
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 | | 0.919731 |
|
||
| 5 2 | 2 1 | 16 | | -0.224799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.090627 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.212114 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075160 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.065261 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.082762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.189993
|
||
|
||
Printed all double excitations greater than 0.062473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1057 %
|
||
|
||
Double Excitation Contribution : 4.8943 %
|
||
|
||
||T1||/||T2|| : 4.4082
|
||
|
||
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 | | 0.965454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.080838 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.052502 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.059133 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.053931 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.045556 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.063342 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.046967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.195044
|
||
|
||
Printed all double excitations greater than 0.044246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3028 %
|
||
|
||
Double Excitation Contribution : 5.6972 %
|
||
|
||
||T1||/||T2|| : 4.0685
|
||
|
||
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 | | 0.948848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.067950 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.075995 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.048018 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.068025 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.059888 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.049981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.194219
|
||
|
||
Printed all double excitations greater than 0.047738
|
||
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= 0.806823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614230 16.714048
|
||
2 0.806630 21.949520
|
||
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= 0.806630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614230 16.714055
|
||
2 0.806630 21.949511
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.429961760457189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3722 %
|
||
|
||
Double Excitation Contribution : 9.6278 %
|
||
|
||
||T1||/||T2|| : 3.0637
|
||
|
||
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 | | 0.920468 |
|
||
| 5 2 | 2 1 | 16 | | -0.224656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.090127 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.210045 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075003 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.064744 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.082175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.190129
|
||
|
||
Printed all double excitations greater than 0.062058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1588 %
|
||
|
||
Double Excitation Contribution : 4.8412 %
|
||
|
||
||T1||/||T2|| : 4.4335
|
||
|
||
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 | | 0.965719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.080268 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.052301 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.058708 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.053506 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.045145 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.062898 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.046559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.195099
|
||
|
||
Printed all double excitations greater than 0.044006
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614511 16.721704
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614511 16.721695
|
||
|
||
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 -198.622080474095583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4857 %
|
||
|
||
Double Excitation Contribution : 9.5143 %
|
||
|
||
||T1||/||T2|| : 3.0839
|
||
|
||
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 | | 0.921110 |
|
||
| 5 2 | 2 1 | 16 | | -0.224551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.089669 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.208206 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.074858 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.064283 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.081686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.190248
|
||
|
||
Printed all double excitations greater than 0.061690
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.995250
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5728157036 15.5871081917
|
||
2 0.7869687591 21.4145092660
|
||
3 0.9952737619 27.0827767300
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.663775784472762
|
||
@@ 6 2 -198.449622728923600
|
||
@@ 6 3 -198.241317726124350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2328 % / 1.7274 %
|
||
|
||
||T1||/||T2|| : 7.0723
|
||
|
||
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 | | 0.954248 |
|
||
| 5 2 | 2 1 | 16 | | -0.247806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.042001 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.080950 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.029762 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.038473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4398 % / 1.0961 %
|
||
|
||
||T1||/||T2|| : 8.0068
|
||
|
||
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 | | 0.980266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.040578 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025860 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.035580 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028975 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.027478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198458
|
||
|
||
|
||
Printed all double excitations greater than 0.024786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4079 % / 1.6485 %
|
||
|
||
||T1||/||T2|| : 6.9015
|
||
|
||
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 | | 0.960956 |
|
||
| 5 2 | 2 1 | 16 | | -0.220657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.032879 |
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.029412 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.044783 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.044515 |
|
||
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.033499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197933
|
||
|
||
|
||
Printed all double excitations greater than 0.028680
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.995274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.572816 15.587109
|
||
2 0.786969 21.414511
|
||
3 0.995274 27.082778
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.241317662594895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2328 % / 1.7274 %
|
||
|
||
||T1||/||T2|| : 7.0723
|
||
|
||
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 | | 0.954248 |
|
||
| 5 2 | 2 1 | 16 | | -0.247806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.042001 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.080950 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.029762 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.038473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4398 % / 1.0961 %
|
||
|
||
||T1||/||T2|| : 8.0068
|
||
|
||
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 | | 0.980266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.040578 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025860 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.035580 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028975 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.027478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198458
|
||
|
||
|
||
Printed all double excitations greater than 0.024786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4079 % / 1.6485 %
|
||
|
||
||T1||/||T2|| : 6.9015
|
||
|
||
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 | | 0.960956 |
|
||
| 5 2 | 2 1 | 16 | | -0.220657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.032879 |
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.029412 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.044783 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.044515 |
|
||
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.033499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197933
|
||
|
||
|
||
Printed all double excitations greater than 0.028680
|
||
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= 0.786969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573044 15.593327
|
||
2 0.786751 21.408582
|
||
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= 0.786751
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573044 15.593323
|
||
2 0.786750 21.408565
|
||
|
||
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 -198.449841190924190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0664 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2314 % / 1.7021 %
|
||
|
||
||T1||/||T2|| : 7.1216
|
||
|
||
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 | | 0.954467 |
|
||
| 5 2 | 2 1 | 16 | | -0.247474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.041743 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.079979 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.029511 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.038159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
|
||
Printed all double excitations greater than 0.027811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4344 % / 1.0829 %
|
||
|
||
||T1||/||T2|| : 8.0566
|
||
|
||
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 | | 0.980362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.040298 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025756 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.035305 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028740 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.027258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198477
|
||
|
||
|
||
Printed all double excitations greater than 0.024635
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573269 15.599430
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573269 15.599434
|
||
|
||
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 -198.663322817968606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2302 % / 1.6788 %
|
||
|
||
||T1||/||T2|| : 7.1681
|
||
|
||
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 | | 0.954667 |
|
||
| 5 2 | 2 1 | 16 | | -0.247175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.041492 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.079069 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.029293 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.037879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198082
|
||
|
||
|
||
Printed all double excitations greater than 0.027634
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.005676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6139224458 16.7056795485
|
||
2 0.8068239886 21.9547975428
|
||
3 1.0052547605 27.3543735181
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.622669042231081
|
||
@@ 7 2 -198.429767499487070
|
||
@@ 7 3 -198.231336727508932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2429 %
|
||
|
||
Double Excitation Contribution : 9.7571 %
|
||
|
||
||T1||/||T2|| : 3.0412
|
||
|
||
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 | | 0.919731 |
|
||
| 5 3 | 2 1 | 19 | | -0.224799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.090627 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075160 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.212114 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.065261 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.082762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.189993
|
||
|
||
Printed all double excitations greater than 0.062473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1057 %
|
||
|
||
Double Excitation Contribution : 4.8943 %
|
||
|
||
||T1||/||T2|| : 4.4082
|
||
|
||
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 | | 0.965454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.080838 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.052502 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.059133 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.045556 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.053931 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.046967 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.063342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.195044
|
||
|
||
Printed all double excitations greater than 0.044246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3028 %
|
||
|
||
Double Excitation Contribution : 5.6972 %
|
||
|
||
||T1||/||T2|| : 4.0685
|
||
|
||
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 | | 0.948848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.067950 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.048018 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.075995 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.068025 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.049981 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.059888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.194219
|
||
|
||
Printed all double excitations greater than 0.047738
|
||
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= 1.005255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.613923 16.705695
|
||
2 0.806823 21.954776
|
||
3 1.005254 27.354360
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.231337206275867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2429 %
|
||
|
||
Double Excitation Contribution : 9.7571 %
|
||
|
||
||T1||/||T2|| : 3.0412
|
||
|
||
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 | | 0.919731 |
|
||
| 5 3 | 2 1 | 19 | | -0.224799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.090627 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075160 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.212114 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.065261 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.082762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.189993
|
||
|
||
Printed all double excitations greater than 0.062473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1057 %
|
||
|
||
Double Excitation Contribution : 4.8943 %
|
||
|
||
||T1||/||T2|| : 4.4082
|
||
|
||
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 | | 0.965454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.080838 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.052502 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.059133 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.045556 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.053931 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.046967 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.063342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.195044
|
||
|
||
Printed all double excitations greater than 0.044246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3028 %
|
||
|
||
Double Excitation Contribution : 5.6972 %
|
||
|
||
||T1||/||T2|| : 4.0685
|
||
|
||
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 | | 0.948848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.067950 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.048018 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.075995 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.068025 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.049981 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.059888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.194219
|
||
|
||
Printed all double excitations greater than 0.047738
|
||
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= 0.806823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614230 16.714048
|
||
2 0.806630 21.949520
|
||
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= 0.806630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614230 16.714055
|
||
2 0.806630 21.949511
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.429961760457189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3722 %
|
||
|
||
Double Excitation Contribution : 9.6278 %
|
||
|
||
||T1||/||T2|| : 3.0637
|
||
|
||
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 | | 0.920468 |
|
||
| 5 3 | 2 1 | 19 | | -0.224656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.090127 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075003 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.210045 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.064744 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.082175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.190129
|
||
|
||
Printed all double excitations greater than 0.062058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1588 %
|
||
|
||
Double Excitation Contribution : 4.8412 %
|
||
|
||
||T1||/||T2|| : 4.4335
|
||
|
||
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 | | 0.965719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.080268 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.052301 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.058708 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.045145 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.053506 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.046559 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.062898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.195099
|
||
|
||
Printed all double excitations greater than 0.044006
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614511 16.721704
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614511 16.721695
|
||
|
||
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 -198.622080474095583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4857 %
|
||
|
||
Double Excitation Contribution : 9.5143 %
|
||
|
||
||T1||/||T2|| : 3.0839
|
||
|
||
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 | | 0.921110 |
|
||
| 5 3 | 2 1 | 19 | | -0.224551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.089669 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.074858 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.208206 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.064283 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.081686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.190248
|
||
|
||
Printed all double excitations greater than 0.061690
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.995250
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5728157036 15.5871081917
|
||
2 0.7869687591 21.4145092660
|
||
3 0.9952737619 27.0827767300
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.663775784472762
|
||
@@ 7 2 -198.449622728923572
|
||
@@ 7 3 -198.241317726124322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2328 % / 1.7274 %
|
||
|
||
||T1||/||T2|| : 7.0723
|
||
|
||
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 | | 0.954248 |
|
||
| 5 3 | 2 1 | 19 | | -0.247806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.042001 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.080950 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.038473 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.029762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4398 % / 1.0961 %
|
||
|
||
||T1||/||T2|| : 8.0068
|
||
|
||
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 | | 0.980266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.040578 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025860 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.035580 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028975 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.027478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198458
|
||
|
||
|
||
Printed all double excitations greater than 0.024786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4079 % / 1.6485 %
|
||
|
||
||T1||/||T2|| : 6.9015
|
||
|
||
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 | | 0.960956 |
|
||
| 5 3 | 2 1 | 19 | | -0.220657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.032879 |
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.029412 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.044783 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.044515 |
|
||
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.033499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197933
|
||
|
||
|
||
Printed all double excitations greater than 0.028680
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.995274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.572816 15.587109
|
||
2 0.786969 21.414511
|
||
3 0.995274 27.082778
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.241317662594895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2328 % / 1.7274 %
|
||
|
||
||T1||/||T2|| : 7.0723
|
||
|
||
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 | | 0.954248 |
|
||
| 5 3 | 2 1 | 19 | | -0.247806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.042001 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.080950 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.038473 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.029762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4398 % / 1.0961 %
|
||
|
||
||T1||/||T2|| : 8.0068
|
||
|
||
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 | | 0.980266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.040578 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025860 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.035580 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028975 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.027478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198458
|
||
|
||
|
||
Printed all double excitations greater than 0.024786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4079 % / 1.6485 %
|
||
|
||
||T1||/||T2|| : 6.9015
|
||
|
||
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 | | 0.960956 |
|
||
| 5 3 | 2 1 | 19 | | -0.220657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.032879 |
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.029412 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.044783 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.044515 |
|
||
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.033499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197933
|
||
|
||
|
||
Printed all double excitations greater than 0.028680
|
||
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= 0.786969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573044 15.593327
|
||
2 0.786751 21.408582
|
||
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= 0.786751
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573044 15.593323
|
||
2 0.786750 21.408565
|
||
|
||
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 -198.449841190924190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0664 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2314 % / 1.7021 %
|
||
|
||
||T1||/||T2|| : 7.1216
|
||
|
||
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 | | 0.954467 |
|
||
| 5 3 | 2 1 | 19 | | -0.247474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.041743 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.079979 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.038159 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.029511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
|
||
Printed all double excitations greater than 0.027811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4344 % / 1.0829 %
|
||
|
||
||T1||/||T2|| : 8.0566
|
||
|
||
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 | | 0.980362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.040298 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025756 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.035305 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028740 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.027258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198477
|
||
|
||
|
||
Printed all double excitations greater than 0.024635
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573269 15.599430
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573269 15.599434
|
||
|
||
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 -198.663322817968606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2302 % / 1.6788 %
|
||
|
||
||T1||/||T2|| : 7.1681
|
||
|
||
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 | | 0.954667 |
|
||
| 5 3 | 2 1 | 19 | | -0.247175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.041492 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.079069 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.037879 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.029293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198082
|
||
|
||
|
||
Printed all double excitations greater than 0.027634
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.048196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8986643918 24.4539020402
|
||
2 0.9344131400 25.4266749625
|
||
3 0.9403865639 25.5892200953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.337927096287984
|
||
@@ 8 2 -198.302178348088688
|
||
@@ 8 3 -198.296204924188885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.9413 %
|
||
|
||
Double Excitation Contribution : 87.0587 %
|
||
|
||
||T1||/||T2|| : 0.3856
|
||
|
||
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 | | 0.253991 |
|
||
| 3 6 | 1 1 | 24 | | -0.253991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.621034 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.621034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.071948
|
||
|
||
Printed all double excitations greater than 0.186611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3477 %
|
||
|
||
Double Excitation Contribution : 4.6523 %
|
||
|
||
||T1||/||T2|| : 4.5271
|
||
|
||
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 | | 0.686926 |
|
||
| 3 6 | 1 1 | 24 | | 0.686926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.057107 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.057107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.195292
|
||
|
||
Printed all double excitations greater than 0.043138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4769 %
|
||
|
||
Double Excitation Contribution : 15.5231 %
|
||
|
||
||T1||/||T2|| : 2.3328
|
||
|
||
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 | | -0.645194 |
|
||
| 3 6 | 1 1 | 24 | | 0.645194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.234184 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.234184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.183823
|
||
|
||
Printed all double excitations greater than 0.078799
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.940387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.900702 24.509351
|
||
2 0.934347 25.424876
|
||
3 0.940649 25.596356
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.940649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.900697 24.509221
|
||
2 0.934347 25.424885
|
||
3 0.940648 25.596342
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.295943200483265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.4056 %
|
||
|
||
Double Excitation Contribution : 85.5944 %
|
||
|
||
||T1||/||T2|| : 0.4102
|
||
|
||
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 | | 0.267975 |
|
||
| 3 6 | 1 1 | 24 | | -0.267975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.615407 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.615407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.075910
|
||
|
||
Printed all double excitations greater than 0.185034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3857 %
|
||
|
||
Double Excitation Contribution : 4.6143 %
|
||
|
||
||T1||/||T2|| : 4.5466
|
||
|
||
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 | | 0.687070 |
|
||
| 3 6 | 1 1 | 24 | | 0.687070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.056906 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.056906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195331
|
||
|
||
Printed all double excitations greater than 0.042962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.2501 %
|
||
|
||
Double Excitation Contribution : 16.7499 %
|
||
|
||
||T1||/||T2|| : 2.2294
|
||
|
||
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 | | -0.640433 |
|
||
| 3 6 | 1 1 | 24 | | 0.640433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.246395 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.246395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.182483
|
||
|
||
Printed all double excitations greater than 0.081853
|
||
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= 0.934347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.900814 24.512392
|
||
2 0.934339 25.424670
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.302252041078845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.4933 %
|
||
|
||
Double Excitation Contribution : 85.5067 %
|
||
|
||
||T1||/||T2|| : 0.4117
|
||
|
||
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 | | 0.268790 |
|
||
| 3 6 | 1 1 | 24 | | -0.268790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.615067 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.615067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.076140
|
||
|
||
Printed all double excitations greater than 0.184940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3857 %
|
||
|
||
Double Excitation Contribution : 4.6143 %
|
||
|
||
||T1||/||T2|| : 4.5466
|
||
|
||
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 | | 0.687070 |
|
||
| 3 6 | 1 1 | 24 | | 0.687070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.056906 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.056906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195331
|
||
|
||
Printed all double excitations greater than 0.042962
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.900814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.901423 24.528954
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.901423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.901412 24.528662
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.335179701225059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.9811 %
|
||
|
||
Double Excitation Contribution : 85.0189 %
|
||
|
||
||T1||/||T2|| : 0.4198
|
||
|
||
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 | | 0.273274 |
|
||
| 3 6 | 1 1 | 24 | | -0.273274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.613180 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.613180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.077411
|
||
|
||
Printed all double excitations greater than 0.184411
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.052039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8968028630 24.4032472668
|
||
2 0.9237007639 25.1351763809
|
||
3 0.9343208249 25.4241629417
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.339788625014904
|
||
@@ 8 2 -198.312890724178573
|
||
@@ 8 3 -198.302270663155412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.6183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3665 % / 24.0152 %
|
||
|
||
||T1||/||T2|| : 1.7611
|
||
|
||
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 | | 0.611393 |
|
||
| 3 6 | 1 1 | 24 | | 0.611393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.321350 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.321350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.173918
|
||
|
||
|
||
Printed all double excitations greater than 0.098756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.6970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3142 % / 16.9889 %
|
||
|
||
||T1||/||T2|| : 2.1862
|
||
|
||
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 | | 0.633246 |
|
||
| 3 6 | 1 1 | 24 | | 0.633246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.270850 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.270850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.181876
|
||
|
||
|
||
Printed all double excitations greater than 0.083194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4568 % / 1.2267 %
|
||
|
||
||T1||/||T2|| : 7.6420
|
||
|
||
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 | | 0.696949 |
|
||
| 3 6 | 1 1 | 24 | | -0.696949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.029085 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.029085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198309
|
||
|
||
|
||
Printed all double excitations greater than 0.025950
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.934321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.898104 24.438641
|
||
2 0.924876 25.167160
|
||
3 0.934272 25.422838
|
||
|
||
Converged root to diff. 0.000049 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.302319365433817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.0047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3682 % / 20.6271 %
|
||
|
||
||T1||/||T2|| : 1.9398
|
||
|
||
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 | | 0.624731 |
|
||
| 3 6 | 1 1 | 24 | | 0.624731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.296667 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.296667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.177769
|
||
|
||
|
||
Printed all double excitations greater than 0.091641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.9032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3055 % / 19.7913 %
|
||
|
||
||T1||/||T2|| : 1.9940
|
||
|
||
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 | | 0.622073 |
|
||
| 3 6 | 1 1 | 24 | | 0.622073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.293399 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.293399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.178777
|
||
|
||
|
||
Printed all double excitations greater than 0.089659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4516 % / 1.2102 %
|
||
|
||
||T1||/||T2|| : 7.6926
|
||
|
||
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 | | 0.697035 |
|
||
| 3 6 | 1 1 | 24 | | -0.697035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.028972 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.028972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198331
|
||
|
||
|
||
Printed all double excitations greater than 0.025782
|
||
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= 0.924876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.898201 24.441299
|
||
2 0.924974 25.169817
|
||
|
||
Converged root to diff. -0.000098 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.311617709835815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.2506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3683 % / 20.3811 %
|
||
|
||
||T1||/||T2|| : 1.9543
|
||
|
||
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 | | 0.625688 |
|
||
| 3 6 | 1 1 | 24 | | 0.625688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.294796 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.294796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.178046
|
||
|
||
|
||
Printed all double excitations greater than 0.091103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6732 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3048 % / 20.0220 %
|
||
|
||
||T1||/||T2|| : 1.9798
|
||
|
||
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 | | 0.621147 |
|
||
| 3 6 | 1 1 | 24 | | 0.621147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.295178 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.295178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.178520
|
||
|
||
|
||
Printed all double excitations greater than 0.090171
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.898201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.898468 24.448550
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.898468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.898467 24.448538
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.338124221769107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.9314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3685 % / 19.7000 %
|
||
|
||
||T1||/||T2|| : 1.9957
|
||
|
||
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 | | 0.628327 |
|
||
| 3 6 | 1 1 | 24 | | 0.628327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.289563 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.289563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.178809
|
||
|
||
|
||
Printed all double excitations greater than 0.089596
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7194867902
|
||
Total MP2 energy: -199.2176107587
|
||
Total CC2 energy: -199.2215250265
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0846473 | 29.51475 | 238052.557 | 97.05 |
|
||
| ^1Ag | 2 | 1.1143796 | 30.32381 | 244578.039 | 96.16 |
|
||
| ^1Ag | 3 | 1.1454522 | 31.16934 | 251397.688 | 95.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9951866 | 27.08040 | 218418.202 | 99.32 |
|
||
| ^3Ag | 2 | 1.0537347 | 28.67358 | 231268.022 | 99.08 |
|
||
| ^3Ag | 3 | 1.0675882 | 29.05055 | 234308.523 | 98.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3691637 | 10.04546 | 81022.072 | 97.19 |
|
||
| ^1B3u | 2 | 0.8992645 | 24.47023 | 197365.741 | 95.88 |
|
||
| ^1B3u | 3 | 1.0744252 | 29.23660 | 235809.072 | 94.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3104786 | 8.44855 | 68142.183 | 99.12 |
|
||
| ^3B3u | 2 | 0.8776056 | 23.88086 | 192612.158 | 98.65 |
|
||
| ^3B3u | 3 | 1.0449080 | 28.43339 | 229330.785 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3691637 | 10.04546 | 81022.072 | 97.19 |
|
||
| ^1B2u | 2 | 0.8992645 | 24.47023 | 197365.741 | 95.88 |
|
||
| ^1B2u | 3 | 1.0744252 | 29.23660 | 235809.072 | 94.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3104786 | 8.44855 | 68142.183 | 99.12 |
|
||
| ^3B2u | 2 | 0.8776056 | 23.88086 | 192612.158 | 98.65 |
|
||
| ^3B2u | 3 | 1.0449080 | 28.43339 | 229330.785 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0810495 | 29.41685 | 237262.938 | 97.00 |
|
||
| ^1B1g | 2 | 1.0846470 | 29.51475 | 238052.508 | 96.72 |
|
||
| ^1B1g | 3 | 1.1963897 | 32.55542 | 262577.185 | 94.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0537340 | 28.67356 | 231267.881 | 99.08 |
|
||
| ^3B1g | 2 | 1.0820654 | 29.44450 | 237485.903 | 98.86 |
|
||
| ^3B1g | 3 | 1.1859992 | 32.27268 | 260296.742 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7708249 | 20.97521 | 169176.519 | 97.07 |
|
||
| ^1B1u | 2 | 0.9304827 | 25.31972 | 204217.347 | 96.62 |
|
||
| ^1B1u | 3 | 1.0127068 | 27.55715 | 222263.457 | 95.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5854899 | 15.93199 | 128500.177 | 99.45 |
|
||
| ^3B1u | 2 | 0.8722694 | 23.73566 | 191441.012 | 99.04 |
|
||
| ^3B1u | 3 | 0.9074626 | 24.69331 | 199165.012 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6301793 | 17.14805 | 138308.375 | 95.98 |
|
||
| ^1B2g | 2 | 0.8012770 | 21.80386 | 175859.969 | 96.30 |
|
||
| ^1B2g | 3 | 1.0042912 | 27.32815 | 220416.442 | 96.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5811681 | 15.81439 | 127551.652 | 98.90 |
|
||
| ^3B2g | 2 | 0.7817127 | 21.27149 | 171566.113 | 98.73 |
|
||
| ^3B2g | 3 | 0.9955808 | 27.09113 | 218504.721 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6301793 | 17.14805 | 138308.375 | 95.98 |
|
||
| ^1B3g | 2 | 0.8012770 | 21.80386 | 175859.969 | 96.30 |
|
||
| ^1B3g | 3 | 1.0042912 | 27.32815 | 220416.442 | 96.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5811681 | 15.81439 | 127551.652 | 98.90 |
|
||
| ^3B3g | 2 | 0.7817127 | 21.27149 | 171566.113 | 98.73 |
|
||
| ^3B3g | 3 | 0.9955808 | 27.09113 | 218504.721 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9304107 | 25.31776 | 204201.537 | 96.76 |
|
||
| ^1Au | 2 | 0.9304829 | 25.31973 | 204217.392 | 96.62 |
|
||
| ^1Au | 3 | 1.3494694 | 36.72093 | 296174.288 | 94.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9074650 | 24.69338 | 199165.535 | 98.86 |
|
||
| ^3Au | 2 | 0.9312504 | 25.34061 | 204385.845 | 98.74 |
|
||
| ^3Au | 3 | 1.3363076 | 36.36278 | 293285.610 | 97.99 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.1368777582
|
||
2 ^1Ag -198.1071454730
|
||
3 ^1Ag -198.0760728691
|
||
1 ^3Ag -198.2263384619
|
||
2 ^3Ag -198.1677903733
|
||
3 ^3Ag -198.1539368317
|
||
1 ^1B3u -198.8523612984
|
||
2 ^1B3u -198.3222605355
|
||
3 ^1B3u -198.1470998272
|
||
1 ^3B3u -198.9110463923
|
||
2 ^3B3u -198.3439194521
|
||
3 ^3B3u -198.1766170749
|
||
1 ^1B2u -198.8523612984
|
||
2 ^1B2u -198.3222605355
|
||
3 ^1B2u -198.1470998272
|
||
1 ^3B2u -198.9110463923
|
||
2 ^3B2u -198.3439194521
|
||
3 ^3B2u -198.1766170749
|
||
1 ^1B1g -198.1404755289
|
||
2 ^1B1g -198.1368779822
|
||
3 ^1B1g -198.0251353320
|
||
1 ^3B1g -198.1677910189
|
||
2 ^3B1g -198.1394596229
|
||
3 ^3B1g -198.0355257949
|
||
1 ^1B1u -198.4507000813
|
||
2 ^1B1u -198.2910423187
|
||
3 ^1B1u -198.2088181929
|
||
1 ^3B1u -198.6360351343
|
||
2 ^3B1u -198.3492555864
|
||
3 ^3B1u -198.3140624544
|
||
1 ^1B2g -198.5913456948
|
||
2 ^1B2g -198.4202480441
|
||
3 ^1B2g -198.2172338109
|
||
1 ^3B2g -198.6403569319
|
||
2 ^3B2g -198.4398122908
|
||
3 ^3B2g -198.2259442523
|
||
1 ^1B3g -198.5913456948
|
||
2 ^1B3g -198.4202480441
|
||
3 ^1B3g -198.2172338109
|
||
1 ^3B3g -198.6403569319
|
||
2 ^3B3g -198.4398122908
|
||
3 ^3B3g -198.2259442523
|
||
1 ^1Au -198.2911143550
|
||
2 ^1Au -198.2910421134
|
||
3 ^1Au -197.8720556627
|
||
1 ^3Au -198.3140600681
|
||
2 ^3Au -198.2902745854
|
||
3 ^3Au -197.8852174485
|
||
|
||
|
||
Total SCF energy: -198.7194867902
|
||
Total RSTAR energy: -199.2215250265
|
||
Total CCSD energy: -199.2231450070
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9186897 | 24.99882 | 201629.078 | 2.30 |
|
||
| ^1Ag | 2 | 0.9277841 | 25.24629 | 203625.081 | 7.70 |
|
||
| ^1Ag | 3 | 1.0883327 | 29.61504 | 238861.416 | 96.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9921337 | 26.99733 | 217748.185 | 99.26 |
|
||
| ^3Ag | 2 | 1.0539719 | 28.68003 | 231320.082 | 99.13 |
|
||
| ^3Ag | 3 | 1.0597746 | 28.83793 | 232593.645 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3679111 | 10.01137 | 80747.142 | 96.52 |
|
||
| ^1B3u | 2 | 0.9038541 | 24.59512 | 198373.041 | 95.44 |
|
||
| ^1B3u | 3 | 1.0805830 | 29.40416 | 237160.551 | 94.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3076921 | 8.37273 | 67530.615 | 99.00 |
|
||
| ^3B3u | 2 | 0.8804239 | 23.95755 | 193230.708 | 98.65 |
|
||
| ^3B3u | 3 | 1.0501614 | 28.57635 | 230483.791 | 98.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3679111 | 10.01137 | 80747.142 | 96.52 |
|
||
| ^1B2u | 2 | 0.9038541 | 24.59512 | 198373.041 | 95.44 |
|
||
| ^1B2u | 3 | 1.0805830 | 29.40416 | 237160.551 | 94.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3076921 | 8.37273 | 67530.615 | 99.00 |
|
||
| ^3B2u | 2 | 0.8804239 | 23.95755 | 193230.708 | 98.65 |
|
||
| ^3B2u | 3 | 1.0501614 | 28.57635 | 230483.791 | 98.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9186894 | 24.99881 | 201629.017 | 1.28 |
|
||
| ^1B1g | 2 | 1.0830713 | 29.47187 | 237706.668 | 96.94 |
|
||
| ^1B1g | 3 | 1.0883326 | 29.61504 | 238861.383 | 95.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8932269 | 24.30594 | 196040.632 | 4.16 |
|
||
| ^3B1g | 2 | 1.0539759 | 28.68014 | 231320.966 | 99.13 |
|
||
| ^3B1g | 3 | 1.0849063 | 29.52180 | 238109.405 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7689534 | 20.92429 | 168765.765 | 96.30 |
|
||
| ^1B1u | 2 | 0.9338638 | 25.41173 | 204959.406 | 96.41 |
|
||
| ^1B1u | 3 | 1.0229435 | 27.83571 | 224510.154 | 95.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5763337 | 15.68284 | 126490.627 | 99.34 |
|
||
| ^3B1u | 2 | 0.8723459 | 23.73774 | 191457.788 | 98.98 |
|
||
| ^3B1u | 3 | 0.9092225 | 24.74120 | 199551.270 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6196906 | 16.86264 | 136006.359 | 93.18 |
|
||
| ^1B2g | 2 | 0.8061090 | 21.93534 | 176920.476 | 96.10 |
|
||
| ^1B2g | 3 | 1.0056756 | 27.36582 | 220720.272 | 95.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5758554 | 15.66982 | 126385.654 | 98.57 |
|
||
| ^3B2g | 2 | 0.7857301 | 21.38080 | 172447.813 | 98.79 |
|
||
| ^3B2g | 3 | 0.9952503 | 27.08214 | 218432.188 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6196906 | 16.86264 | 136006.359 | 93.18 |
|
||
| ^1B3g | 2 | 0.8061090 | 21.93534 | 176920.476 | 96.10 |
|
||
| ^1B3g | 3 | 1.0056756 | 27.36582 | 220720.272 | 95.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5758554 | 15.66982 | 126385.654 | 98.57 |
|
||
| ^3B3g | 2 | 0.7857301 | 21.38080 | 172447.813 | 98.79 |
|
||
| ^3B3g | 3 | 0.9952503 | 27.08214 | 218432.188 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9324653 | 25.37367 | 204652.475 | 95.41 |
|
||
| ^1Au | 2 | 0.9338639 | 25.41173 | 204959.427 | 96.41 |
|
||
| ^1Au | 3 | 1.0481963 | 28.52287 | 230052.501 | 1.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9092219 | 24.74119 | 199551.134 | 98.72 |
|
||
| ^3Au | 2 | 0.9340698 | 25.41733 | 205004.615 | 98.78 |
|
||
| ^3Au | 3 | 1.0520389 | 28.62744 | 230895.858 | 5.14 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.3044553211
|
||
2 ^1Ag -198.2953608648
|
||
3 ^1Ag -198.1348123054
|
||
1 ^3Ag -198.2310112664
|
||
2 ^3Ag -198.1691731531
|
||
3 ^3Ag -198.1633703721
|
||
1 ^1B3u -198.8552339533
|
||
2 ^1B3u -198.3192909200
|
||
3 ^1B3u -198.1425620157
|
||
1 ^3B3u -198.9154528816
|
||
2 ^3B3u -198.3427211131
|
||
3 ^3B3u -198.1729835739
|
||
1 ^1B2u -198.8552339533
|
||
2 ^1B2u -198.3192909200
|
||
3 ^1B2u -198.1425620157
|
||
1 ^3B2u -198.9154528816
|
||
2 ^3B2u -198.3427211131
|
||
3 ^3B2u -198.1729835739
|
||
1 ^1B1g -198.3044556018
|
||
2 ^1B1g -198.1400737243
|
||
3 ^1B1g -198.1348124553
|
||
1 ^3B1g -198.3299181552
|
||
2 ^3B1g -198.1691691245
|
||
3 ^3B1g -198.1382387213
|
||
1 ^1B1u -198.4541915936
|
||
2 ^1B1u -198.2892812313
|
||
3 ^1B1u -198.2002014661
|
||
1 ^3B1u -198.6468112989
|
||
2 ^3B1u -198.3507991315
|
||
3 ^3B1u -198.3139225134
|
||
1 ^1B2g -198.6034544327
|
||
2 ^1B2g -198.4170359983
|
||
3 ^1B2g -198.2174694414
|
||
1 ^3B2g -198.6472895892
|
||
2 ^3B2g -198.4374149495
|
||
3 ^3B2g -198.2278947212
|
||
1 ^1B3g -198.6034544327
|
||
2 ^1B3g -198.4170359983
|
||
3 ^1B3g -198.2174694414
|
||
1 ^3B3g -198.6472895892
|
||
2 ^3B3g -198.4374149495
|
||
3 ^3B3g -198.2278947212
|
||
1 ^1Au -198.2906797137
|
||
2 ^1Au -198.2892811344
|
||
3 ^1Au -198.1749486761
|
||
1 ^3Au -198.3139231324
|
||
2 ^3Au -198.2890752463
|
||
3 ^3Au -198.1711060588
|
||
|
||
|
||
Total SCF energy: -198.7194867902
|
||
Total RSTAR energy: -199.2231450070
|
||
Total CC3 energy: -199.2365914881
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7584125 | 20.63745 | 166452.300 | 0.62 |
|
||
| ^1Ag | 2 | 0.7779833 | 21.17000 | 170747.591 | 2.70 |
|
||
| ^1Ag | 3 | 1.0880202 | 29.60653 | 238792.823 | 96.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9935064 | 27.03469 | 218049.454 | 99.10 |
|
||
| ^3Ag | 2 | 1.0550441 | 28.70921 | 231555.416 | 98.95 |
|
||
| ^3Ag | 3 | 1.0572116 | 28.76819 | 232031.122 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3671773 | 9.99140 | 80586.106 | 95.93 |
|
||
| ^1B3u | 2 | 0.9024141 | 24.55594 | 198057.008 | 94.04 |
|
||
| ^1B3u | 3 | 1.0777898 | 29.32815 | 236547.508 | 91.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3075664 | 8.36931 | 67503.020 | 98.84 |
|
||
| ^3B3u | 2 | 0.8794766 | 23.93178 | 193022.809 | 98.22 |
|
||
| ^3B3u | 3 | 1.0479099 | 28.51508 | 229989.640 | 97.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3671773 | 9.99140 | 80586.106 | 95.93 |
|
||
| ^1B2u | 2 | 0.9024141 | 24.55594 | 198057.008 | 94.04 |
|
||
| ^1B2u | 3 | 1.0777898 | 29.32815 | 236547.508 | 91.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3075664 | 8.36931 | 67503.020 | 98.84 |
|
||
| ^3B2u | 2 | 0.8794766 | 23.93178 | 193022.809 | 98.22 |
|
||
| ^3B2u | 3 | 1.0479099 | 28.51508 | 229989.640 | 97.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7584124 | 20.63745 | 166452.270 | 0.34 |
|
||
| ^1B1g | 2 | 1.0840053 | 29.49728 | 237911.663 | 96.32 |
|
||
| ^1B1g | 3 | 1.0880201 | 29.60653 | 238792.800 | 95.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7266510 | 19.77318 | 159481.454 | 1.16 |
|
||
| ^3B1g | 2 | 1.0550497 | 28.70936 | 231556.649 | 98.95 |
|
||
| ^3B1g | 3 | 1.0848202 | 29.51946 | 238090.513 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7656258 | 20.83374 | 168035.433 | 95.68 |
|
||
| ^1B1u | 2 | 0.9343449 | 25.42482 | 205065.009 | 95.39 |
|
||
| ^1B1u | 3 | 1.0206956 | 27.77454 | 224016.788 | 93.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5767384 | 15.69385 | 126579.438 | 99.27 |
|
||
| ^3B1u | 2 | 0.8713556 | 23.71079 | 191240.451 | 96.94 |
|
||
| ^3B1u | 3 | 0.8984645 | 24.44846 | 197190.162 | 79.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6145110 | 16.72170 | 134869.577 | 90.49 |
|
||
| ^1B2g | 2 | 0.8066297 | 21.94951 | 177034.760 | 95.16 |
|
||
| ^1B2g | 3 | 1.0052543 | 27.35436 | 220627.811 | 94.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5732687 | 15.59943 | 125817.929 | 98.09 |
|
||
| ^3B2g | 2 | 0.7867503 | 21.40856 | 172671.730 | 98.48 |
|
||
| ^3B2g | 3 | 0.9952738 | 27.08278 | 218437.354 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6145110 | 16.72170 | 134869.577 | 90.49 |
|
||
| ^1B3g | 2 | 0.8066297 | 21.94951 | 177034.760 | 95.16 |
|
||
| ^1B3g | 3 | 1.0052543 | 27.35436 | 220627.811 | 94.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5732687 | 15.59943 | 125817.929 | 98.09 |
|
||
| ^3B3g | 2 | 0.7867503 | 21.40856 | 172671.730 | 98.48 |
|
||
| ^3B3g | 3 | 0.9952738 | 27.08278 | 218437.354 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9014118 | 24.52866 | 197837.018 | 14.98 |
|
||
| ^1Au | 2 | 0.9343394 | 25.42467 | 205063.804 | 95.39 |
|
||
| ^1Au | 3 | 0.9406483 | 25.59634 | 206448.434 | 83.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8984673 | 24.44854 | 197190.770 | 79.93 |
|
||
| ^3Au | 2 | 0.9249738 | 25.16982 | 203008.277 | 79.67 |
|
||
| ^3Au | 3 | 0.9342721 | 25.42284 | 205049.028 | 98.34 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.4781789986
|
||
2 ^1Ag -198.4586082144
|
||
3 ^1Ag -198.1485713197
|
||
1 ^3Ag -198.2430850642
|
||
2 ^3Ag -198.1815473742
|
||
3 ^3Ag -198.1793798988
|
||
1 ^1B3u -198.8694141682
|
||
2 ^1B3u -198.3341773507
|
||
3 ^1B3u -198.1588017299
|
||
1 ^3B3u -198.9290250962
|
||
2 ^3B3u -198.3571148521
|
||
3 ^3B3u -198.1886815749
|
||
1 ^1B2u -198.8694141682
|
||
2 ^1B2u -198.3341773507
|
||
3 ^1B2u -198.1588017299
|
||
1 ^3B2u -198.9290250962
|
||
2 ^3B2u -198.3571148521
|
||
3 ^3B2u -198.1886815749
|
||
1 ^1B1g -198.4781791363
|
||
2 ^1B1g -198.1525861823
|
||
3 ^1B1g -198.1485714275
|
||
1 ^3B1g -198.5099405121
|
||
2 ^3B1g -198.1815417558
|
||
3 ^3B1g -198.1517712785
|
||
1 ^1B1u -198.4709657143
|
||
2 ^1B1u -198.3022465490
|
||
3 ^1B1u -198.2158958902
|
||
1 ^3B1u -198.6598531278
|
||
2 ^3B1u -198.3652358733
|
||
3 ^3B1u -198.3381269914
|
||
1 ^1B2g -198.6220804741
|
||
2 ^1B2g -198.4299617605
|
||
3 ^1B2g -198.2313372063
|
||
1 ^3B2g -198.6633228180
|
||
2 ^3B2g -198.4498411909
|
||
3 ^3B2g -198.2413176626
|
||
1 ^1B3g -198.6220804741
|
||
2 ^1B3g -198.4299617605
|
||
3 ^1B3g -198.2313372063
|
||
1 ^3B3g -198.6633228180
|
||
2 ^3B3g -198.4498411909
|
||
3 ^3B3g -198.2413176626
|
||
1 ^1Au -198.3351797012
|
||
2 ^1Au -198.3022520411
|
||
3 ^1Au -198.2959432005
|
||
1 ^3Au -198.3381242218
|
||
2 ^3Au -198.3116177098
|
||
3 ^3Au -198.3023193654
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 7613.543 1899.562
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:18:07 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 6 minutes 54 seconds
|
||
Total wall time used in DALTON: 31 minutes 40 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:18:07 2019
|
||
Host name : nazare078.cluster
|