8374 lines
343 KiB
Plaintext
8374 lines
343 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 16:38:23 2019
|
||
Host name : nazare087.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
|
||
Charge=9.0 Atoms=1
|
||
F 0.00000000 0.0000000000 1.600
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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: CO/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 3.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 9.00000
|
||
Number of symmetry independent centers: 1
|
||
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-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
9 : 0.00000000 0.00000000 0.43151503 Isotope 1
|
||
3 : 0.00000000 0.00000000 -1.16848497 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
F 18.998403
|
||
|
||
Total mass: 26.014408 amu
|
||
Natural abundance: 92.500 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 12.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1684849719
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4315150281
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li F
|
||
------ ------
|
||
Li : 0.000000
|
||
F : 0.846684 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
between atoms 2 and 1, "F " and "Li ".
|
||
|
||
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F Li 0.846684
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.673121 0.000000 1.000000 0.000000
|
||
IC 3.673121 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 137588.43 MHz ( 4.589456 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 16.875000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 F s 16
|
||
10 F s 17
|
||
11 F s 18
|
||
12 F pz 21
|
||
13 F pz 24
|
||
14 F dxx 25
|
||
15 F dyy 28
|
||
16 F dzz 30
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
17 Li px 4
|
||
18 Li px 7
|
||
19 Li dxz 12
|
||
20 F px 19
|
||
21 F px 22
|
||
22 F dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 Li py 5
|
||
24 Li py 8
|
||
25 Li dyz 14
|
||
26 F py 20
|
||
27 F py 23
|
||
28 F dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 Li dxy 11
|
||
30 F dxy 26
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.37818034 0.96123848 3.20634643
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
||
HERMIT - Megabytes written: 0.330
|
||
|
||
Total CPU time used in HERMIT: 0.09 seconds
|
||
Total wall time used in HERMIT: 0.05 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-26.384945 -2.863850 -1.394912 -0.560677 -0.179567
|
||
-0.105248
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.744626 -0.115374
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.744626 -0.115374
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:38:23 2019
|
||
Host name : nazare087.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/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 EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 12
|
||
@ 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 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 30 | 16 6 6 2
|
||
@ Number of basis functions 30 | 16 6 6 2
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 6 | 4 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
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 12 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 -105.863438331 1.77D+00 -1.06D+02 4 1 1 0
|
||
Virial theorem: -V/T = 1.941638
|
||
@ MULPOP Li 0.55; F -0.55;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -106.010502137 4.91D-01 -1.47D-01 4 1 1 0
|
||
Virial theorem: -V/T = 1.961792
|
||
@ MULPOP Li 0.53; F -0.53;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -106.036401548 2.25D-01 -2.59D-02 4 1 1 0
|
||
Virial theorem: -V/T = 1.956364
|
||
@ MULPOP Li 0.58; F -0.58;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -106.045929551 1.10D-01 -9.53D-03 4 1 1 0
|
||
Virial theorem: -V/T = 1.960522
|
||
@ MULPOP Li 0.54; F -0.54;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -106.049422778 4.27D-02 -3.49D-03 4 1 1 0
|
||
Virial theorem: -V/T = 1.960445
|
||
@ MULPOP Li 0.53; F -0.53;
|
||
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -106.050187268 1.16D-02 -7.64D-04 4 1 1 0
|
||
Virial theorem: -V/T = 1.960618
|
||
@ MULPOP Li 0.52; F -0.52;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -106.050241277 3.34D-03 -5.40D-05 4 1 1 0
|
||
Virial theorem: -V/T = 1.960709
|
||
@ MULPOP Li 0.52; F -0.52;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -106.050244222 7.09D-04 -2.95D-06 4 1 1 0
|
||
Virial theorem: -V/T = 1.960711
|
||
@ MULPOP Li 0.52; F -0.52;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -106.050244301 6.05D-05 -7.91D-08 4 1 1 0
|
||
Virial theorem: -V/T = 1.960706
|
||
@ MULPOP Li 0.52; F -0.52;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -106.050244302 1.24D-05 -5.79D-10 4 1 1 0
|
||
Virial theorem: -V/T = 1.960707
|
||
@ MULPOP Li 0.52; F -0.52;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -106.050244302 2.42D-06 -2.93D-11 4 1 1 0
|
||
Virial theorem: -V/T = 1.960707
|
||
@ MULPOP Li 0.52; F -0.52;
|
||
-----------------------------------------------------------------------------
|
||
@ 12 -106.050244302 7.75D-07 -1.11D-12 4 1 1 0
|
||
|
||
@ *** DIIS converged in 12 iterations !
|
||
@ Converged SCF energy, gradient: -106.050244302041 7.75D-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 : 12
|
||
Orbital occupations : 4 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.12066831 -2.65498242 -1.34961404 -0.38868305 0.02001560
|
||
0.07949807 0.15444540 0.35103404 0.37764360 0.47205104
|
||
0.78219779 2.01533981 2.52190457 4.02113976 4.40256424
|
||
8.20377680
|
||
|
||
2 B1 -0.62399209 0.05387022 0.25233173 0.43068132 1.80089243
|
||
3.91578198
|
||
|
||
3 B2 -0.62399209 0.05387022 0.25233173 0.43068132 1.80089243
|
||
3.91578198
|
||
|
||
4 A2 0.37764360 4.02113976
|
||
|
||
E(LUMO) : 0.02001560 au (symmetry 1)
|
||
- E(HOMO) : -0.38868305 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.40869865 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.039 0.010
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -106.050244302041
|
||
@ Nuclear repulsion: 16.875000000000
|
||
@ Electronic energy: -122.925244302041
|
||
|
||
@ Final gradient norm: 0.000000774799
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:38:23 2019
|
||
Host name : nazare087.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 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s -0.0006 -0.8780 0.4629 -0.6488 0.1664 -0.2557 0.0746
|
||
2 Li :s -0.0020 0.0228 0.0629 -0.4415 0.0342 -0.3510 0.7054
|
||
3 Li :s 0.0002 0.0059 0.0172 -0.1551 -0.9399 0.8154 -1.3923
|
||
4 Li :pz -0.0005 -0.0063 -0.0721 0.2212 0.0037 -0.2555 -0.7439
|
||
5 Li :pz 0.0002 0.0039 0.0247 -0.1472 0.5897 0.9353 0.4435
|
||
6 Li :dxx 0.0004 -0.0060 -0.0246 0.1205 0.0256 0.0523 0.2257
|
||
7 Li :dyy 0.0004 -0.0060 -0.0246 0.1205 0.0256 0.0523 0.2257
|
||
8 Li :dzz 0.0003 -0.0054 -0.0258 0.0593 0.0361 -0.0758 0.2376
|
||
9 F :s -1.0011 0.0045 -0.0006 0.0331 -0.0104 -0.0002 -0.0177
|
||
10 F :s -0.0076 -0.2858 -0.9488 0.2365 -0.0153 -0.0552 -0.0638
|
||
11 F :s 0.0040 0.1002 -0.0191 -0.1113 0.1102 0.0385 0.2830
|
||
12 F :pz 0.0009 0.1912 -0.0600 -1.0760 0.1401 -0.1907 -0.0597
|
||
13 F :pz -0.0006 -0.0813 0.0057 0.0442 -0.0338 0.0369 -0.1733
|
||
14 F :dxx 0.0011 0.0021 -0.0067 0.0118 -0.0059 0.0029 -0.0024
|
||
15 F :dyy 0.0011 0.0021 -0.0067 0.0118 -0.0059 0.0029 -0.0024
|
||
16 F :dzz 0.0007 -0.0149 -0.0046 0.0146 0.0020 -0.0017 -0.0033
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 Li :s 0.4734 0.0000 0.3410 -1.6193 0.9207 2.0427 0.0000
|
||
2 Li :s 0.7316 0.0000 0.7735 -5.2417 1.9095 4.3940 0.0000
|
||
3 Li :s -0.6389 0.0000 -0.5624 -0.0980 0.0134 -0.4582 0.0000
|
||
4 Li :pz 0.8952 -0.0000 1.2606 -0.6084 -0.6006 0.8242 0.0000
|
||
5 Li :pz -0.4936 0.0000 -0.4520 0.2435 0.1203 -0.3079 -0.0000
|
||
6 Li :dxx 0.2375 -0.4995 -0.1956 1.3364 -0.3721 -0.8122 0.0421
|
||
7 Li :dyy 0.2375 0.4995 -0.1956 1.3364 -0.3721 -0.8122 -0.0421
|
||
8 Li :dzz -0.3101 -0.0000 0.7067 1.1769 -0.8351 -0.7597 -0.0000
|
||
9 F :s -0.0187 -0.0000 0.0471 -0.0018 -0.2055 0.7268 -0.0000
|
||
10 F :s -0.2804 -0.0000 -0.1078 0.1431 -0.9192 2.8570 -0.0000
|
||
11 F :s -0.1425 0.0000 -1.0606 0.8155 1.2551 -4.9460 -0.0000
|
||
12 F :pz 0.2365 -0.0000 -0.1612 -0.1371 -1.2702 -0.3359 -0.0000
|
||
13 F :pz 0.0135 0.0000 -0.3214 -0.0267 2.2379 0.9798 0.0000
|
||
14 F :dxx -0.0039 -0.0065 0.0142 -0.0030 -0.0720 0.0912 -0.5012
|
||
15 F :dyy -0.0039 0.0065 0.0142 -0.0030 -0.0720 0.0912 0.5012
|
||
16 F :dzz -0.0084 0.0000 0.0160 0.0077 0.0053 0.2427 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 Li :px -0.1417 0.1679 1.2825 0.7989 -0.7393 0.1300
|
||
2 Li :px 0.0383 -1.0915 -0.6951 -0.3096 0.2493 -0.0696
|
||
3 Li :dxz -0.0094 0.0792 -0.3140 1.1265 -0.4432 -0.0110
|
||
4 F :px -0.9041 0.0850 -0.2442 -0.2522 -1.4171 0.0789
|
||
5 F :px -0.0505 -0.0349 -0.1520 -0.5011 2.1801 -0.1011
|
||
6 F :dxz 0.0299 -0.0014 0.0015 0.0159 0.0169 1.0027
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 Li :py -0.1417 0.1679 1.2825 0.7989 -0.7393 0.1300
|
||
2 Li :py 0.0383 -1.0915 -0.6951 -0.3096 0.2493 -0.0696
|
||
3 Li :dyz -0.0094 0.0792 -0.3140 1.1265 -0.4432 -0.0110
|
||
4 F :py -0.9041 0.0850 -0.2442 -0.2522 -1.4171 0.0789
|
||
5 F :py -0.0505 -0.0349 -0.1520 -0.5011 2.1801 -0.1011
|
||
6 F :dyz 0.0299 -0.0014 0.0015 0.0159 0.0169 1.0027
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 Li :dxy -0.9990 -0.0843
|
||
2 F :dxy -0.0131 1.0025
|
||
|
||
Total CPU time used in SIRIUS : 0.07 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:38:23 2019
|
||
Host name : nazare087.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 58
|
||
Number of t2 amplitudes : 3072
|
||
Total number of amplitudes in ccsd : 3130
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -106.2701066240862673
|
||
Iter. 1: Coupled cluster CC2 energy : -106.2690992330135487
|
||
Iter. 2: Coupled cluster CC2 energy : -106.2769653589887469
|
||
Iter. 3: Coupled cluster CC2 energy : -106.2816283587894901
|
||
Iter. 4: Coupled cluster CC2 energy : -106.2848146673939311
|
||
Iter. 5: Coupled cluster CC2 energy : -106.2863480802445224
|
||
Iter. 6: Coupled cluster CC2 energy : -106.2869233921518060
|
||
Iter. 7: Coupled cluster CC2 energy : -106.2874194661134624
|
||
Iter. 8: Coupled cluster CC2 energy : -106.2874928394582241
|
||
Iter. 9: Coupled cluster CC2 energy : -106.2875055535211999
|
||
Iter. 10: Coupled cluster CC2 energy : -106.2874604255477493
|
||
Iter. 11: Coupled cluster CC2 energy : -106.2874454824007131
|
||
Iter. 12: Coupled cluster CC2 energy : -106.2874348950532664
|
||
Iter. 13: Coupled cluster CC2 energy : -106.2874345622807652
|
||
Iter. 14: Coupled cluster CC2 energy : -106.2874319454644336
|
||
Iter. 15: Coupled cluster CC2 energy : -106.2874304085941901
|
||
Iter. 16: Coupled cluster CC2 energy : -106.2874293109794905
|
||
Iter. 17: Coupled cluster CC2 energy : -106.2874293333271396
|
||
Iter. 18: Coupled cluster CC2 energy : -106.2874292465444768
|
||
Iter. 19: Coupled cluster CC2 energy : -106.2874289967451347
|
||
Iter. 20: Coupled cluster CC2 energy : -106.2874286303720766
|
||
Iter. 21: Coupled cluster CC2 energy : -106.2874284787400967
|
||
Iter. 22: Coupled cluster CC2 energy : -106.2874284581192512
|
||
Iter. 23: Coupled cluster CC2 energy : -106.2874284528901825
|
||
|
||
CC2 energy converged to within 0.10D-07 is -106.287428452890
|
||
Final 2-norm of the CC vector function: 9.24922455D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.0502443020
|
||
|
||
Total MP2 energy: -106.2701066241
|
||
|
||
Total CC2 energy: -106.2874284529
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3130
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0916889330 2.4949827850
|
||
2 0.1650200758 4.4904246844
|
||
3 0.2145312872 5.8376932821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.195739519840700
|
||
@@ 1 2 -106.122408377110716
|
||
@@ 1 3 -106.072897165650474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9510 %
|
||
|
||
Double Excitation Contribution : 16.0490 %
|
||
|
||
||T1||/||T2|| : 2.2871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.833474 |
|
||
| 1 1 | 3 4 | 39 | | -0.334027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.228507 |
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.159842 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.166524 |
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.096709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.183250
|
||
|
||
Printed all double excitations greater than 0.080122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3509 %
|
||
|
||
Double Excitation Contribution : 13.6491 %
|
||
|
||
||T1||/||T2|| : 2.5152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 4 | 38 | | 0.902606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.204670 |
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.177020 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | -0.086936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.185850
|
||
|
||
Printed all double excitations greater than 0.073889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9555 %
|
||
|
||
Double Excitation Contribution : 16.0445 %
|
||
|
||
||T1||/||T2|| : 2.2875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.332134 |
|
||
| 1 1 | 3 4 | 39 | | 0.847885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.127770 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.202895 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.161395 |
|
||
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.102114 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.115898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.183255
|
||
|
||
Printed all double excitations greater than 0.080111
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0837810477 2.2797982789
|
||
2 0.1633835312 4.4458920402
|
||
3 0.2146614164 5.8412342775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.203647405175403
|
||
@@ 1 2 -106.124044921722074
|
||
@@ 1 3 -106.072767036460263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5918 % / 1.6750 %
|
||
|
||
||T1||/||T2|| : 6.5661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.865962 |
|
||
| 1 1 | 2 4 | 38 | | -0.255100 |
|
||
| 1 1 | 3 4 | 39 | | -0.389246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.051673 |
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.052294 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.035044 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.035044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197720
|
||
|
||
|
||
Printed all double excitations greater than 0.030112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7189 % / 3.9178 %
|
||
|
||
||T1||/||T2|| : 4.5351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.204048 |
|
||
| 1 1 | 2 4 | 38 | | 0.934764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.145883 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.048271 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.059875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.195308
|
||
|
||
|
||
Printed all double excitations greater than 0.043066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7867 % / 4.5939 %
|
||
|
||
||T1||/||T2|| : 4.1935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.369961 |
|
||
| 1 1 | 3 4 | 39 | | 0.893537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.049607 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.144616 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.077997 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.052374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.194545
|
||
|
||
|
||
Printed all double excitations greater than 0.046392
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1500516547 4.0831132272
|
||
2 0.2721972142 7.4068629765
|
||
3 0.3408310200 9.2744838357
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.137376798195433
|
||
@@ 2 2 -106.015231238689566
|
||
@@ 2 3 -105.946597432896127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.6403 %
|
||
|
||
Double Excitation Contribution : 17.3597 %
|
||
|
||
||T1||/||T2|| : 2.1818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.877387 |
|
||
| 2 1 | 2 4 | 17 | | -0.228851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.264670 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.185227 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.089593 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.107609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.181813
|
||
|
||
Printed all double excitations greater than 0.083330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2742 %
|
||
|
||
Double Excitation Contribution : 14.7258 %
|
||
|
||
||T1||/||T2|| : 2.4064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.213425 |
|
||
| 2 1 | 2 4 | 17 | | 0.896160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.228589 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.143814 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.114927 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095498 |
|
||
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.077868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.184688
|
||
|
||
Printed all double excitations greater than 0.076748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1484 %
|
||
|
||
Double Excitation Contribution : 13.8516 %
|
||
|
||
||T1||/||T2|| : 2.4939
|
||
|
||
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 | 21 | | 0.847051 |
|
||
| 1 2 | 2 1 | 22 | | -0.190647 |
|
||
| 1 2 | 3 1 | 23 | | -0.314360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.224559 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.126778 |
|
||
| 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.096996 |
|
||
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.094318 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.088863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.185632
|
||
|
||
Printed all double excitations greater than 0.074436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1512113051 4.1146689196
|
||
2 0.2700957237 7.3496785114
|
||
3 0.3385472726 9.2123399073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.136217147803194
|
||
@@ 2 2 -106.017332729178520
|
||
@@ 2 3 -105.948881180315254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7291 % / 4.4318 %
|
||
|
||
||T1||/||T2|| : 4.2868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.935930 |
|
||
| 2 1 | 2 4 | 17 | | -0.256189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.129561 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.091466 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.048723 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.058934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.194771
|
||
|
||
|
||
Printed all double excitations greater than 0.045435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5997 % / 3.6685 %
|
||
|
||
||T1||/||T2|| : 4.7359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.234810 |
|
||
| 2 1 | 2 4 | 17 | | 0.946500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.109118 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.072439 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.043503 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.052413 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.045916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.195685
|
||
|
||
|
||
Printed all double excitations greater than 0.041319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9137 % / 3.0671 %
|
||
|
||
||T1||/||T2|| : 4.9113
|
||
|
||
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 | 21 | | 0.876477 |
|
||
| 1 2 | 2 1 | 22 | | -0.246313 |
|
||
| 1 2 | 3 1 | 23 | | -0.338670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.098979 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.061180 |
|
||
| 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.044500 |
|
||
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.049528 |
|
||
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.047415 |
|
||
| 1 1 2 1 | 11 1 1 4 | 31 37 | (+) 1255 | -0.043809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.195979
|
||
|
||
|
||
Printed all double excitations greater than 0.039904
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1500516547 4.0831132272
|
||
2 0.2721972142 7.4068629765
|
||
3 0.3408310200 9.2744838357
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.137376798195433
|
||
@@ 3 2 -106.015231238689566
|
||
@@ 3 3 -105.946597432896112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.6403 %
|
||
|
||
Double Excitation Contribution : 17.3597 %
|
||
|
||
||T1||/||T2|| : 2.1818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.877387 |
|
||
| 3 1 | 2 4 | 17 | | -0.228851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.264670 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.185227 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.089593 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.107609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.181813
|
||
|
||
Printed all double excitations greater than 0.083330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2742 %
|
||
|
||
Double Excitation Contribution : 14.7258 %
|
||
|
||
||T1||/||T2|| : 2.4064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.213425 |
|
||
| 3 1 | 2 4 | 17 | | 0.896160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.228589 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.143814 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.114927 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095498 |
|
||
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.077868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.184688
|
||
|
||
Printed all double excitations greater than 0.076748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1484 %
|
||
|
||
Double Excitation Contribution : 13.8516 %
|
||
|
||
||T1||/||T2|| : 2.4939
|
||
|
||
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 | 23 | | 0.847051 |
|
||
| 1 3 | 2 1 | 24 | | -0.190647 |
|
||
| 1 3 | 3 1 | 25 | | -0.314360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.088863 |
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.224559 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.126778 |
|
||
| 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.096996 |
|
||
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.094318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.185632
|
||
|
||
Printed all double excitations greater than 0.074436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1512113051 4.1146689196
|
||
2 0.2700957237 7.3496785114
|
||
3 0.3385472726 9.2123399073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.136217147803194
|
||
@@ 3 2 -106.017332729178520
|
||
@@ 3 3 -105.948881180315254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7291 % / 4.4318 %
|
||
|
||
||T1||/||T2|| : 4.2868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.935930 |
|
||
| 3 1 | 2 4 | 17 | | -0.256189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.129561 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.091466 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.048723 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.058934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.194771
|
||
|
||
|
||
Printed all double excitations greater than 0.045435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5997 % / 3.6685 %
|
||
|
||
||T1||/||T2|| : 4.7359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.234810 |
|
||
| 3 1 | 2 4 | 17 | | 0.946500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.109118 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.072439 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.043503 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.052413 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.045916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.195685
|
||
|
||
|
||
Printed all double excitations greater than 0.041319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9137 % / 3.0671 %
|
||
|
||
||T1||/||T2|| : 4.9113
|
||
|
||
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 | 23 | | 0.876477 |
|
||
| 1 3 | 2 1 | 24 | | -0.246313 |
|
||
| 1 3 | 3 1 | 25 | | -0.338670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.043809 |
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.098979 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.061180 |
|
||
| 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.044500 |
|
||
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.049528 |
|
||
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.047415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.195979
|
||
|
||
|
||
Printed all double excitations greater than 0.039904
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2218
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3879021384 10.5553541249
|
||
2 0.3945314335 10.7357464201
|
||
3 0.3959365229 10.7739808487
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.899526314453922
|
||
@@ 4 2 -105.892897019382332
|
||
@@ 4 3 -105.891491929941921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1347 %
|
||
|
||
Double Excitation Contribution : 13.8653 %
|
||
|
||
||T1||/||T2|| : 2.4924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.924991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.228581 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.155272 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.097986 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.090578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.185618
|
||
|
||
Printed all double excitations greater than 0.074472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1281 %
|
||
|
||
Double Excitation Contribution : 14.8719 %
|
||
|
||
||T1||/||T2|| : 2.3925
|
||
|
||
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 | | 0.633136 |
|
||
| 3 2 | 1 1 | 9 | | 0.633136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.165274 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.112496 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.165274 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.112496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9390
|
||
|
||
Printed all single excitations greater than 0.184530
|
||
|
||
Printed all double excitations greater than 0.077128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2211 %
|
||
|
||
Double Excitation Contribution : 14.7789 %
|
||
|
||
||T1||/||T2|| : 2.4013
|
||
|
||
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 | | 0.635412 |
|
||
| 3 2 | 1 1 | 9 | | -0.635412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.166129 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.113067 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.166129 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.113067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
Printed all single excitations greater than 0.184631
|
||
|
||
Printed all double excitations greater than 0.076887
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4418
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3895539395 10.6003019170
|
||
2 0.3937507582 10.7145031649
|
||
3 0.3958997792 10.7729810002
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.897874513435951
|
||
@@ 4 2 -105.893677694671311
|
||
@@ 4 3 -105.891528673698176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8881 % / 3.6417 %
|
||
|
||
||T1||/||T2|| : 4.5909
|
||
|
||
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 | | -0.222103 |
|
||
| 3 2 | 1 1 | 9 | | -0.222103 |
|
||
| 4 1 | 1 4 | 7 | | 0.918975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.107870 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.073819 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.044187 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.049052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.195418
|
||
|
||
|
||
Printed all double excitations greater than 0.042567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5997 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5018 % / 3.8985 %
|
||
|
||
||T1||/||T2|| : 3.8242
|
||
|
||
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 | | 0.641555 |
|
||
| 3 2 | 1 1 | 9 | | 0.641555 |
|
||
| 4 1 | 1 4 | 7 | | 0.237959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.073233 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.083331 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.056706 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.073233 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.083331 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.056706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.193494
|
||
|
||
|
||
Printed all double excitations greater than 0.050598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2889 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6926 % / 4.0186 %
|
||
|
||
||T1||/||T2|| : 3.7284
|
||
|
||
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 | | 0.664362 |
|
||
| 3 2 | 1 1 | 9 | | -0.664362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.076543 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.086831 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.052424 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.059093 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.076543 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.086831 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.052424 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.059093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.193172
|
||
|
||
|
||
Printed all double excitations greater than 0.051812
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 58
|
||
Number of t2 amplitudes : 3072
|
||
Total number of amplitudes in ccsd : 3130
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -106.2874284528901825
|
||
Iter. 1: Coupled cluster CCSD energy : -106.2641768017629715
|
||
Iter. 2: Coupled cluster CCSD energy : -106.2704452720335411
|
||
Iter. 3: Coupled cluster CCSD energy : -106.2723123884399570
|
||
Iter. 4: Coupled cluster CCSD energy : -106.2709931791109597
|
||
Iter. 5: Coupled cluster CCSD energy : -106.2697882345600249
|
||
Iter. 6: Coupled cluster CCSD energy : -106.2696572775715538
|
||
Iter. 7: Coupled cluster CCSD energy : -106.2695995137351304
|
||
Iter. 8: Coupled cluster CCSD energy : -106.2696306861717943
|
||
Iter. 9: Coupled cluster CCSD energy : -106.2696511669330164
|
||
Iter. 10: Coupled cluster CCSD energy : -106.2696404469377143
|
||
Iter. 11: Coupled cluster CCSD energy : -106.2696442781073642
|
||
Iter. 12: Coupled cluster CCSD energy : -106.2696443195399780
|
||
Iter. 13: Coupled cluster CCSD energy : -106.2696438029454669
|
||
Iter. 14: Coupled cluster CCSD energy : -106.2696432678461633
|
||
Iter. 15: Coupled cluster CCSD energy : -106.2696431544214732
|
||
Iter. 16: Coupled cluster CCSD energy : -106.2696429541794600
|
||
Iter. 17: Coupled cluster CCSD energy : -106.2696429698594898
|
||
Iter. 18: Coupled cluster CCSD energy : -106.2696429415125294
|
||
Iter. 19: Coupled cluster CCSD energy : -106.2696429349898182
|
||
|
||
CCSD energy converged to within 0.10D-07 is -106.269642934990
|
||
Final 2-norm of the CC vector function: 3.21043968D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.0502443020
|
||
|
||
Total RSTAR energy: -106.2874284529
|
||
|
||
Total CCSD energy: -106.2696429350
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3130
|
||
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 0.1209791628 3.2920104792
|
||
2 0.2048486953 5.5742165518
|
||
3 0.2615269897 7.1165113987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.148663772230506
|
||
@@ 1 2 -106.064794239724051
|
||
@@ 1 3 -106.008115945265658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4210 %
|
||
|
||
Double Excitation Contribution : 7.5790 %
|
||
|
||
||T1||/||T2|| : 3.4920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.818884 |
|
||
| 1 1 | 2 4 | 38 | | -0.258895 |
|
||
| 1 1 | 3 4 | 39 | | -0.394676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.104654 |
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.116773 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.107990 |
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.059592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.192272
|
||
|
||
Printed all double excitations greater than 0.055060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9675 %
|
||
|
||
Double Excitation Contribution : 6.0325 %
|
||
|
||
||T1||/||T2|| : 3.9467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.226160 |
|
||
| 1 1 | 2 4 | 38 | | 0.903630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.081813 |
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.100476 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | -0.056414 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.063439 |
|
||
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.054872 |
|
||
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.049812 |
|
||
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.049812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
Printed all single excitations greater than 0.193874
|
||
|
||
Printed all double excitations greater than 0.049122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5098 %
|
||
|
||
Double Excitation Contribution : 6.4902 %
|
||
|
||
||T1||/||T2|| : 3.7958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.436385 |
|
||
| 1 1 | 3 4 | 39 | | 0.855300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.055358 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.082672 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.095576 |
|
||
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.059442 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.074286 |
|
||
| 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.052231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.193401
|
||
|
||
Printed all double excitations greater than 0.050952
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6202
|
||
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 0.0921357997 2.5071426454
|
||
2 0.1958450459 5.3292147902
|
||
3 0.2578018835 7.0151461025
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.177507135280152
|
||
@@ 1 2 -106.073797889068501
|
||
@@ 1 3 -106.011841051469489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3335 % / 1.0895 %
|
||
|
||
||T1||/||T2|| : 8.3230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.820198 |
|
||
| 1 1 | 2 4 | 38 | | -0.346921 |
|
||
| 1 1 | 3 4 | 39 | | -0.422899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.035054 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.025650 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.025650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198572
|
||
|
||
|
||
Printed all double excitations greater than 0.023858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3397 % / 1.6141 %
|
||
|
||
||T1||/||T2|| : 7.0838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.283232 |
|
||
| 1 1 | 2 4 | 38 | | 0.895014 |
|
||
| 1 1 | 3 4 | 39 | | -0.229404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.067777 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.036880 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.041095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198036
|
||
|
||
|
||
Printed all double excitations greater than 0.027956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3511 % / 1.7687 %
|
||
|
||
||T1||/||T2|| : 6.7952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.478596 |
|
||
| 1 1 | 3 4 | 39 | | 0.854918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.033009 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.067675 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.041256 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.035197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.197869
|
||
|
||
|
||
Printed all double excitations greater than 0.029119
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
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 0.1900111176 5.1704655240
|
||
2 0.2996703965 8.1544462951
|
||
3 0.3679207330 10.0116324248
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.079631817434631
|
||
@@ 2 2 -105.969972538504180
|
||
@@ 2 3 -105.901722201977208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0618 %
|
||
|
||
Double Excitation Contribution : 6.9382 %
|
||
|
||
||T1||/||T2|| : 3.6624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.893636 |
|
||
| 2 1 | 2 4 | 17 | | -0.345096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.113322 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.099974 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.056124 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.072290 |
|
||
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.053444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.192937
|
||
|
||
Printed all double excitations greater than 0.052681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1694 %
|
||
|
||
Double Excitation Contribution : 6.8306 %
|
||
|
||
||T1||/||T2|| : 3.6932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.351774 |
|
||
| 2 1 | 2 4 | 17 | | 0.893931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.114461 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.093423 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.067198 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.072729 |
|
||
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.061674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.193049
|
||
|
||
Printed all double excitations greater than 0.052271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7284 %
|
||
|
||
Double Excitation Contribution : 6.2716 %
|
||
|
||
||T1||/||T2|| : 3.8659
|
||
|
||
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 | 21 | | 0.816002 |
|
||
| 1 2 | 2 1 | 22 | | -0.343572 |
|
||
| 1 2 | 3 1 | 23 | | -0.372161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.096718 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.071642 |
|
||
| 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.055242 |
|
||
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.053387 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.064854 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.053889 |
|
||
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.050394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.193627
|
||
|
||
Printed all double excitations greater than 0.050086
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
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 0.1867672807 5.0821962326
|
||
2 0.2950942749 8.0299236922
|
||
3 0.3601306470 9.7996534024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.082875654301873
|
||
@@ 2 2 -105.974548660101334
|
||
@@ 2 3 -105.909512287950804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9649 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3155 % / 1.7197 %
|
||
|
||
||T1||/||T2|| : 6.9381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.904068 |
|
||
| 2 1 | 2 4 | 17 | | -0.381737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.054500 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.048493 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.037272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.197954
|
||
|
||
|
||
Printed all double excitations greater than 0.028532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3024 % / 1.7064 %
|
||
|
||
||T1||/||T2|| : 6.9842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.388320 |
|
||
| 2 1 | 2 4 | 17 | | 0.905427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.054961 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046318 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.028719 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.036961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3125 % / 1.3281 %
|
||
|
||
||T1||/||T2|| : 7.7429
|
||
|
||
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 | 21 | | 0.814538 |
|
||
| 1 2 | 2 1 | 22 | | -0.383600 |
|
||
| 1 2 | 3 1 | 23 | | -0.387097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.039463 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.031325 |
|
||
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.029096 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.028017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198353
|
||
|
||
|
||
Printed all double excitations greater than 0.025617
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
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 0.1900111176 5.1704655240
|
||
2 0.2996703965 8.1544462951
|
||
3 0.3679207330 10.0116324248
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.079631817434631
|
||
@@ 3 2 -105.969972538504180
|
||
@@ 3 3 -105.901722201977208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0618 %
|
||
|
||
Double Excitation Contribution : 6.9382 %
|
||
|
||
||T1||/||T2|| : 3.6624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.893636 |
|
||
| 3 1 | 2 4 | 17 | | -0.345096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.113322 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.099974 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.056124 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.072290 |
|
||
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.053444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.192937
|
||
|
||
Printed all double excitations greater than 0.052681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1694 %
|
||
|
||
Double Excitation Contribution : 6.8306 %
|
||
|
||
||T1||/||T2|| : 3.6932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.351774 |
|
||
| 3 1 | 2 4 | 17 | | 0.893931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.114461 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.093423 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.067198 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.072729 |
|
||
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.061674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.193049
|
||
|
||
Printed all double excitations greater than 0.052271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7284 %
|
||
|
||
Double Excitation Contribution : 6.2716 %
|
||
|
||
||T1||/||T2|| : 3.8659
|
||
|
||
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 | 23 | | 0.816002 |
|
||
| 1 3 | 2 1 | 24 | | -0.343572 |
|
||
| 1 3 | 3 1 | 25 | | -0.372161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.064854 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.053889 |
|
||
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.050394 |
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.096718 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.071642 |
|
||
| 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.055242 |
|
||
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.053387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.193627
|
||
|
||
Printed all double excitations greater than 0.050086
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
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 0.1867672807 5.0821962326
|
||
2 0.2950942749 8.0299236922
|
||
3 0.3601306470 9.7996534024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.082875654301873
|
||
@@ 3 2 -105.974548660101334
|
||
@@ 3 3 -105.909512287950804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9649 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3155 % / 1.7197 %
|
||
|
||
||T1||/||T2|| : 6.9381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.904068 |
|
||
| 3 1 | 2 4 | 17 | | -0.381737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.054500 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.048493 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.037272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.197954
|
||
|
||
|
||
Printed all double excitations greater than 0.028532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3024 % / 1.7064 %
|
||
|
||
||T1||/||T2|| : 6.9842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.388320 |
|
||
| 3 1 | 2 4 | 17 | | 0.905427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.054961 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046318 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.028719 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.036961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3125 % / 1.3281 %
|
||
|
||
||T1||/||T2|| : 7.7429
|
||
|
||
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 | 23 | | 0.814538 |
|
||
| 1 3 | 2 1 | 24 | | -0.383600 |
|
||
| 1 3 | 3 1 | 25 | | -0.387097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.028017 |
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.039463 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.031325 |
|
||
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.029096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198353
|
||
|
||
|
||
Printed all double excitations greater than 0.025617
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2218
|
||
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 0.4129216284 11.2361690784
|
||
2 0.4505147628 12.2591303040
|
||
3 0.4522246031 12.3056574229
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.856721306612670
|
||
@@ 4 2 -105.819128172145881
|
||
@@ 4 3 -105.817418331936636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2538 %
|
||
|
||
Double Excitation Contribution : 6.7462 %
|
||
|
||
||T1||/||T2|| : 3.7180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.964596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.116323 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.099621 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.055262 |
|
||
| 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | 0.053323 |
|
||
| 4 1 1 1 | 2 11 2 2 | 4 23 | 1556 | 0.056410 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.055262 |
|
||
| 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | 0.053323 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.061815 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.074458 |
|
||
| 3 1 2 1 | 1 11 1 2 | 9 23 | 1561 | 0.056410 |
|
||
| 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | 0.056403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.193136
|
||
|
||
Printed all double excitations greater than 0.051947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6227 %
|
||
|
||
Double Excitation Contribution : 5.3773 %
|
||
|
||
||T1||/||T2|| : 4.1948
|
||
|
||
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 | | 0.640690 |
|
||
| 2 3 | 2 1 | 15 | | -0.234047 |
|
||
| 3 2 | 1 1 | 9 | | 0.640690 |
|
||
| 3 2 | 2 1 | 10 | | -0.234047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.061294 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.053805 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.061294 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.053805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.194548
|
||
|
||
Printed all double excitations greater than 0.046378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8019 %
|
||
|
||
Double Excitation Contribution : 5.1981 %
|
||
|
||
||T1||/||T2|| : 4.2706
|
||
|
||
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 | | 0.641954 |
|
||
| 2 3 | 2 1 | 15 | | -0.233393 |
|
||
| 3 2 | 1 1 | 9 | | -0.641954 |
|
||
| 3 2 | 2 1 | 10 | | 0.233393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.061513 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.053967 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.061513 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.053967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.194733
|
||
|
||
Printed all double excitations greater than 0.045599
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4418
|
||
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 0.4137973785 11.2599994514
|
||
2 0.4464840187 12.1494481773
|
||
3 0.4516247198 12.2893337693
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.855845556490891
|
||
@@ 4 2 -105.823158916260297
|
||
@@ 4 3 -105.818018215187152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9659 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3138 % / 1.7203 %
|
||
|
||
||T1||/||T2|| : 6.9399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.988148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.058144 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.050095 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.029008 |
|
||
| 4 1 1 1 | 2 11 2 2 | 4 23 | (-) 1556 | -0.029082 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.029008 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.030574 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.038583 |
|
||
| 3 1 2 1 | 1 11 1 2 | 9 23 | (-) 1561 | -0.029082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.197955
|
||
|
||
|
||
Printed all double excitations greater than 0.028524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5841 % / 1.3056 %
|
||
|
||
||T1||/||T2|| : 7.2054
|
||
|
||
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 | | 0.638905 |
|
||
| 2 3 | 2 1 | 15 | | -0.265143 |
|
||
| 3 2 | 1 1 | 9 | | 0.638905 |
|
||
| 3 2 | 2 1 | 10 | | -0.265143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.031048 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.031048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198101
|
||
|
||
|
||
Printed all double excitations greater than 0.027494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5968 % / 1.3560 %
|
||
|
||
||T1||/||T2|| : 7.0858
|
||
|
||
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 | | 0.651062 |
|
||
| 2 3 | 2 1 | 15 | | -0.241274 |
|
||
| 3 2 | 1 1 | 9 | | -0.651062 |
|
||
| 3 2 | 2 1 | 10 | | 0.241274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.031501 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.031501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198038
|
||
|
||
|
||
Printed all double excitations greater than 0.027948
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 58
|
||
Number of t2 amplitudes : 3072
|
||
Total number of amplitudes in ccsd : 3130
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -106.2696429349898182
|
||
Iter. 1: Coupled cluster CC3 energy : -106.2788784513167144
|
||
Iter. 2: Coupled cluster CC3 energy : -106.2770306771341353
|
||
Iter. 3: Coupled cluster CC3 energy : -106.2775579849676291
|
||
Iter. 4: Coupled cluster CC3 energy : -106.2778403950864714
|
||
Iter. 5: Coupled cluster CC3 energy : -106.2779775531114126
|
||
Iter. 6: Coupled cluster CC3 energy : -106.2780424986526384
|
||
Iter. 7: Coupled cluster CC3 energy : -106.2780501952496337
|
||
Iter. 8: Coupled cluster CC3 energy : -106.2780570827012099
|
||
Iter. 9: Coupled cluster CC3 energy : -106.2780557462920399
|
||
Iter. 10: Coupled cluster CC3 energy : -106.2780569060401774
|
||
Iter. 11: Coupled cluster CC3 energy : -106.2780570754090377
|
||
Iter. 12: Coupled cluster CC3 energy : -106.2780572259125336
|
||
Iter. 13: Coupled cluster CC3 energy : -106.2780573820398331
|
||
Iter. 14: Coupled cluster CC3 energy : -106.2780575335624746
|
||
Iter. 15: Coupled cluster CC3 energy : -106.2780575898190563
|
||
Iter. 16: Coupled cluster CC3 energy : -106.2780576254222211
|
||
Iter. 17: Coupled cluster CC3 energy : -106.2780576227129643
|
||
|
||
CC3 energy converged to within 0.10D-07 is -106.278057622713
|
||
Final 2-norm of the CC vector function: 1.59058998D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.0502443020
|
||
|
||
Total RSTAR energy: -106.2696429350
|
||
|
||
Total CC3 energy: -106.2780576227
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3130
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.261527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1131200570 3.0781533342
|
||
2 0.1997686997 5.4359828393
|
||
3 0.2546475410 6.9293120773
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.164937565664658
|
||
@@ 1 2 -106.078288923061962
|
||
@@ 1 3 -106.023410081676431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.6565 %
|
||
|
||
Double Excitation Contribution : 18.3435 %
|
||
|
||
||T1||/||T2|| : 2.1099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.779745 |
|
||
| 1 1 | 2 4 | 38 | | -0.215386 |
|
||
| 1 1 | 3 4 | 39 | | -0.372803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.203552 |
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.199833 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.198504 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.088153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.180728
|
||
|
||
Printed all double excitations greater than 0.085659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0319 %
|
||
|
||
Double Excitation Contribution : 13.9681 %
|
||
|
||
||T1||/||T2|| : 2.4818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 4 | 38 | | 0.872672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.171202 |
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.175305 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.085250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9104
|
||
|
||
Printed all single excitations greater than 0.185507
|
||
|
||
Printed all double excitations greater than 0.074748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0315 %
|
||
|
||
Double Excitation Contribution : 14.9685 %
|
||
|
||
||T1||/||T2|| : 2.3834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.406164 |
|
||
| 1 1 | 3 4 | 39 | | 0.820417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.115605 |
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.081475 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.152258 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.166133 |
|
||
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.110271 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.100083 |
|
||
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.077532 |
|
||
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.077532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.184425
|
||
|
||
Printed all double excitations greater than 0.077378
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.254648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113208 3.080551
|
||
2 0.199831 5.437680
|
||
3 0.254722 6.931328
|
||
|
||
Converged root to diff. -0.000074 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -106.023336003004374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.7339 %
|
||
|
||
Double Excitation Contribution : 18.2661 %
|
||
|
||
||T1||/||T2|| : 2.1153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.780043 |
|
||
| 1 1 | 2 4 | 38 | | -0.215701 |
|
||
| 1 1 | 3 4 | 39 | | -0.372991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.202935 |
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.199363 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.198000 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.087985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.180814
|
||
|
||
Printed all double excitations greater than 0.085478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0874 %
|
||
|
||
Double Excitation Contribution : 13.9126 %
|
||
|
||
||T1||/||T2|| : 2.4875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 4 | 38 | | 0.872910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.170649 |
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.174884 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.085170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9105
|
||
|
||
Printed all single excitations greater than 0.185567
|
||
|
||
Printed all double excitations greater than 0.074599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0871 %
|
||
|
||
Double Excitation Contribution : 14.9129 %
|
||
|
||
||T1||/||T2|| : 2.3886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.406425 |
|
||
| 1 1 | 3 4 | 39 | | 0.820624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.115224 |
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.081240 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.151890 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.165774 |
|
||
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.110033 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.099981 |
|
||
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.077377 |
|
||
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.077377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.184485
|
||
|
||
Printed all double excitations greater than 0.077235
|
||
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= 0.199831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113874 3.098670
|
||
2 0.200309 5.450686
|
||
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= 0.200309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113866 3.098443
|
||
2 0.200305 5.450565
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -106.077753037692730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.3159 %
|
||
|
||
Double Excitation Contribution : 17.6841 %
|
||
|
||
||T1||/||T2|| : 2.1575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.782314 |
|
||
| 1 1 | 2 4 | 38 | | -0.217996 |
|
||
| 1 1 | 3 4 | 39 | | -0.374258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.198272 |
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.195818 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.194132 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.086667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.181456
|
||
|
||
Printed all double excitations greater than 0.084105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5037 %
|
||
|
||
Double Excitation Contribution : 13.4963 %
|
||
|
||
||T1||/||T2|| : 2.5317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 4 | 38 | | 0.874664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.166483 |
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.171685 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.084550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9107
|
||
|
||
Printed all single excitations greater than 0.186015
|
||
|
||
Printed all double excitations greater than 0.073475
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.113866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114789 3.123574
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.114789
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114776 3.123219
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.163281433496650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1041 %
|
||
|
||
Double Excitation Contribution : 16.8959 %
|
||
|
||
||T1||/||T2|| : 2.2178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.785168 |
|
||
| 1 1 | 2 4 | 38 | | -0.221129 |
|
||
| 1 1 | 3 4 | 39 | | -0.376357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.191837 |
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.190818 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.188836 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.084868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.182323
|
||
|
||
Printed all double excitations greater than 0.082209
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6202
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.257802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0978192904 2.6617982951
|
||
2 0.1947162288 5.2984981126
|
||
3 0.2527983272 6.8789924091
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.180238332279259
|
||
@@ 1 2 -106.083341393958150
|
||
@@ 1 3 -106.025259295513493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5946 % / 1.9894 %
|
||
|
||
||T1||/||T2|| : 6.1400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.824616 |
|
||
| 1 1 | 2 4 | 38 | | -0.325270 |
|
||
| 1 1 | 3 4 | 39 | | -0.418651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.043959 |
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.054657 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.039119 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.039119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197399
|
||
|
||
|
||
Printed all double excitations greater than 0.032150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7048 % / 4.2915 %
|
||
|
||
||T1||/||T2|| : 4.3606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.253241 |
|
||
| 1 1 | 2 4 | 38 | | 0.899575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.140771 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.072669 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.063066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
|
||
Printed all single excitations greater than 0.194940
|
||
|
||
|
||
Printed all double excitations greater than 0.044705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7852 % / 4.6628 %
|
||
|
||
||T1||/||T2|| : 4.1660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.450307 |
|
||
| 1 1 | 3 4 | 39 | | 0.853226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.057667 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.138766 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.077585 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.049971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.194476
|
||
|
||
|
||
Printed all double excitations greater than 0.046682
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.252798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097826 2.661991
|
||
2 0.194752 5.299465
|
||
3 0.252850 6.880397
|
||
|
||
Converged root to diff. -0.000052 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -106.025207663320202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5935 % / 1.9856 %
|
||
|
||
||T1||/||T2|| : 6.1461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.824591 |
|
||
| 1 1 | 2 4 | 38 | | -0.325362 |
|
||
| 1 1 | 3 4 | 39 | | -0.418681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.043850 |
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.054593 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.039071 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.039071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197404
|
||
|
||
|
||
Printed all double excitations greater than 0.032119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7028 % / 4.2768 %
|
||
|
||
||T1||/||T2|| : 4.3683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.253382 |
|
||
| 1 1 | 2 4 | 38 | | 0.899575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.140442 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.072534 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.062987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
|
||
Printed all single excitations greater than 0.194957
|
||
|
||
|
||
Printed all double excitations greater than 0.044630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7828 % / 4.6476 %
|
||
|
||
||T1||/||T2|| : 4.1731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.450465 |
|
||
| 1 1 | 3 4 | 39 | | 0.853236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.057575 |
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.138474 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.077423 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.049918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.194494
|
||
|
||
|
||
Printed all double excitations greater than 0.046606
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.194752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097862 2.662954
|
||
2 0.195121 5.309507
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.195121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097865 2.663035
|
||
2 0.195124 5.309589
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -106.082933814424962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5802 % / 1.9417 %
|
||
|
||
||T1||/||T2|| : 6.2171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.824391 |
|
||
| 1 1 | 2 4 | 38 | | -0.326377 |
|
||
| 1 1 | 3 4 | 39 | | -0.418910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.042666 |
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.053858 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.038503 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.038503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.197462
|
||
|
||
|
||
Printed all double excitations greater than 0.031761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6817 % / 4.1135 %
|
||
|
||
||T1||/||T2|| : 4.4558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.254980 |
|
||
| 1 1 | 2 4 | 38 | | 0.899523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.136704 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.070837 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.062197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
|
||
Printed all single excitations greater than 0.195146
|
||
|
||
|
||
Printed all double excitations greater than 0.043796
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.097865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097936 2.664968
|
||
|
||
Converged root to diff. -0.000071 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.180121852982921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5612 % / 1.8767 %
|
||
|
||
||T1||/||T2|| : 6.3261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.824118 |
|
||
| 1 1 | 2 4 | 38 | | -0.327707 |
|
||
| 1 1 | 3 4 | 39 | | -0.419356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.040954 |
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.052733 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.037664 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.037664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
|
||
Printed all double excitations greater than 0.031227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1842292042 5.0131316586
|
||
2 0.2962607805 8.0616659238
|
||
3 0.3648564856 9.9282500122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.093828418495931
|
||
@@ 2 2 -105.981796842239106
|
||
@@ 2 3 -105.913201137076200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.3611 %
|
||
|
||
Double Excitation Contribution : 17.6389 %
|
||
|
||
||T1||/||T2|| : 2.1609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.845338 |
|
||
| 2 1 | 2 4 | 17 | | -0.315710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.084611 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.234249 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.181826 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.117189 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.102655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.181506
|
||
|
||
Printed all double excitations greater than 0.083997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.2605 %
|
||
|
||
Double Excitation Contribution : 15.7395 %
|
||
|
||
||T1||/||T2|| : 2.3137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.309546 |
|
||
| 2 1 | 2 4 | 17 | | 0.860523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.209233 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.156666 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.111663 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.098121 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.093730 |
|
||
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.087288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.183587
|
||
|
||
Printed all double excitations greater than 0.079346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9190 %
|
||
|
||
Double Excitation Contribution : 15.0810 %
|
||
|
||
||T1||/||T2|| : 2.3729
|
||
|
||
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 | 21 | | 0.792516 |
|
||
| 1 2 | 2 1 | 22 | | -0.296058 |
|
||
| 1 2 | 3 1 | 23 | | -0.351107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.205337 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.145468 |
|
||
| 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.111483 |
|
||
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.079927 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.089661 |
|
||
| 1 1 2 1 | 1 3 1 4 | 21 39 | 1313 | 0.082059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.184303
|
||
|
||
Printed all double excitations greater than 0.077669
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.364856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184266 5.014120
|
||
2 0.296286 8.062339
|
||
3 0.364879 9.928864
|
||
|
||
Converged root to diff. -0.000023 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -105.913178558779720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.3970 %
|
||
|
||
Double Excitation Contribution : 17.6030 %
|
||
|
||
||T1||/||T2|| : 2.1635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.845507 |
|
||
| 2 1 | 2 4 | 17 | | -0.315819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.084520 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.233900 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.181602 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.117035 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.102598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.181546
|
||
|
||
Printed all double excitations greater than 0.083912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.2867 %
|
||
|
||
Double Excitation Contribution : 15.7133 %
|
||
|
||
||T1||/||T2|| : 2.3160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.309699 |
|
||
| 2 1 | 2 4 | 17 | | 0.860618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.209013 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.156521 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.111578 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.098075 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.093560 |
|
||
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.087230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.183616
|
||
|
||
Printed all double excitations greater than 0.079280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9486 %
|
||
|
||
Double Excitation Contribution : 15.0514 %
|
||
|
||
||T1||/||T2|| : 2.3757
|
||
|
||
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 | 21 | | 0.792650 |
|
||
| 1 2 | 2 1 | 22 | | -0.296101 |
|
||
| 1 2 | 3 1 | 23 | | -0.351175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.205020 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.145254 |
|
||
| 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.111338 |
|
||
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.079867 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.089607 |
|
||
| 1 1 2 1 | 1 3 1 4 | 21 39 | 1313 | 0.081981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.184335
|
||
|
||
Printed all double excitations greater than 0.077592
|
||
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= 0.296286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185011 5.034400
|
||
2 0.296804 8.076442
|
||
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= 0.296804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185000 5.034105
|
||
2 0.296796 8.076239
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -105.981261293033526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1541 %
|
||
|
||
Double Excitation Contribution : 16.8459 %
|
||
|
||
||T1||/||T2|| : 2.2218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.849022 |
|
||
| 2 1 | 2 4 | 17 | | -0.318031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.082682 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.226407 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.176882 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.113337 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.101558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.182378
|
||
|
||
Printed all double excitations greater than 0.082087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8431 %
|
||
|
||
Double Excitation Contribution : 15.1569 %
|
||
|
||
||T1||/||T2|| : 2.3659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.312844 |
|
||
| 2 1 | 2 4 | 17 | | 0.862657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.204220 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.153359 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.109694 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.097265 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.089904 |
|
||
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.086092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.184221
|
||
|
||
Printed all double excitations greater than 0.077864
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.185000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186032 5.062192
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.186032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186019 5.061848
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -106.092038139105668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1711 %
|
||
|
||
Double Excitation Contribution : 15.8289 %
|
||
|
||
||T1||/||T2|| : 2.3060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.853708 |
|
||
| 2 1 | 2 4 | 17 | | -0.320975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.080098 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.216176 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.170326 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.108277 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.099975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.183490
|
||
|
||
Printed all double excitations greater than 0.079571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.360131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1828513640 4.9756387187
|
||
2 0.2926870281 7.9644191756
|
||
3 0.3603901090 9.8067137209
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.095206258727941
|
||
@@ 2 2 -105.985370594586442
|
||
@@ 2 3 -105.917667513735196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6953 % / 4.8999 %
|
||
|
||
||T1||/||T2|| : 4.1076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.895931 |
|
||
| 2 1 | 2 4 | 17 | | -0.357180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.122623 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.095251 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.061453 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.054639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.194324
|
||
|
||
|
||
Printed all double excitations greater than 0.047308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6290 % / 4.3289 %
|
||
|
||
||T1||/||T2|| : 4.3783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.350566 |
|
||
| 2 1 | 2 4 | 17 | | 0.904127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.107048 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081366 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055349 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050774 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.054578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.194979
|
||
|
||
|
||
Printed all double excitations greater than 0.044533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9000 % / 3.8661 %
|
||
|
||
||T1||/||T2|| : 4.4701
|
||
|
||
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 | 21 | | 0.820710 |
|
||
| 1 2 | 2 1 | 22 | | -0.341117 |
|
||
| 1 2 | 3 1 | 23 | | -0.376971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.105108 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.071239 |
|
||
| 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.055997 |
|
||
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.049395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.195176
|
||
|
||
|
||
Printed all double excitations greater than 0.043663
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.360390
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182854 4.975697
|
||
2 0.292689 7.964472
|
||
3 0.360392 9.806768
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -105.917665514304801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6953 % / 4.8999 %
|
||
|
||
||T1||/||T2|| : 4.1076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.895931 |
|
||
| 2 1 | 2 4 | 17 | | -0.357181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.122623 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.095251 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.061453 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.054639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.194324
|
||
|
||
|
||
Printed all double excitations greater than 0.047308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6290 % / 4.3289 %
|
||
|
||
||T1||/||T2|| : 4.3783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.350569 |
|
||
| 2 1 | 2 4 | 17 | | 0.904125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.107048 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081366 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055349 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050774 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.054578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.194979
|
||
|
||
|
||
Printed all double excitations greater than 0.044533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9000 % / 3.8661 %
|
||
|
||
||T1||/||T2|| : 4.4701
|
||
|
||
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 | 21 | | 0.820710 |
|
||
| 1 2 | 2 1 | 22 | | -0.341117 |
|
||
| 1 2 | 3 1 | 23 | | -0.376971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.105108 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.071239 |
|
||
| 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.055997 |
|
||
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.049395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.195176
|
||
|
||
|
||
Printed all double excitations greater than 0.043663
|
||
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= 0.292689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183490 4.993004
|
||
2 0.293168 7.977518
|
||
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= 0.293168
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183493 4.993111
|
||
2 0.293172 7.977613
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -105.984885748351530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6674 % / 4.6503 %
|
||
|
||
||T1||/||T2|| : 4.2196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.896665 |
|
||
| 2 1 | 2 4 | 17 | | -0.358979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.118082 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.092319 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.059324 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.053983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.194610
|
||
|
||
|
||
Printed all double excitations greater than 0.046120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6072 % / 4.1522 %
|
||
|
||
||T1||/||T2|| : 4.4734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.353376 |
|
||
| 2 1 | 2 4 | 17 | | 0.904146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.104285 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.079543 |
|
||
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.053969 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050315 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.052444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.195183
|
||
|
||
|
||
Printed all double excitations greater than 0.043632
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.183493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184348 5.016361
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.184348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184343 5.016230
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -106.093714568624819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6300 % / 4.3215 %
|
||
|
||
||T1||/||T2|| : 4.3813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.897601 |
|
||
| 2 1 | 2 4 | 17 | | -0.361337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.111950 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.088305 |
|
||
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.056441 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.053009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.194986
|
||
|
||
|
||
Printed all double excitations greater than 0.044504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1842292042 5.0131316586
|
||
2 0.2962607805 8.0616659238
|
||
3 0.3648564856 9.9282500122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.093828418495931
|
||
@@ 3 2 -105.981796842239106
|
||
@@ 3 3 -105.913201137076200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.3611 %
|
||
|
||
Double Excitation Contribution : 17.6389 %
|
||
|
||
||T1||/||T2|| : 2.1609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.845338 |
|
||
| 3 1 | 2 4 | 17 | | -0.315710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.084611 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.234249 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.181826 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.117189 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.102655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.181506
|
||
|
||
Printed all double excitations greater than 0.083997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.2605 %
|
||
|
||
Double Excitation Contribution : 15.7395 %
|
||
|
||
||T1||/||T2|| : 2.3137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.309546 |
|
||
| 3 1 | 2 4 | 17 | | 0.860523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.209233 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.156666 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.111663 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.098121 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.093730 |
|
||
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.087288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.183587
|
||
|
||
Printed all double excitations greater than 0.079346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9190 %
|
||
|
||
Double Excitation Contribution : 15.0810 %
|
||
|
||
||T1||/||T2|| : 2.3729
|
||
|
||
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 | 23 | | 0.792516 |
|
||
| 1 3 | 2 1 | 24 | | -0.296058 |
|
||
| 1 3 | 3 1 | 25 | | -0.351107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.089661 |
|
||
| 3 1 1 1 | 1 7 1 4 | 1 43 | 1429 | 0.082059 |
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.205337 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.145468 |
|
||
| 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.111483 |
|
||
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.079927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.184303
|
||
|
||
Printed all double excitations greater than 0.077669
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.364856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184266 5.014120
|
||
2 0.296286 8.062339
|
||
3 0.364879 9.928864
|
||
|
||
Converged root to diff. -0.000023 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -105.913178558779720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.3970 %
|
||
|
||
Double Excitation Contribution : 17.6030 %
|
||
|
||
||T1||/||T2|| : 2.1635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.845507 |
|
||
| 3 1 | 2 4 | 17 | | -0.315819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.084520 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.233900 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.181602 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.117035 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.102598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.181546
|
||
|
||
Printed all double excitations greater than 0.083912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.2867 %
|
||
|
||
Double Excitation Contribution : 15.7133 %
|
||
|
||
||T1||/||T2|| : 2.3160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.309699 |
|
||
| 3 1 | 2 4 | 17 | | 0.860618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.209013 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.156521 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.111578 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.098075 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.093560 |
|
||
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.087230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.183616
|
||
|
||
Printed all double excitations greater than 0.079280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9486 %
|
||
|
||
Double Excitation Contribution : 15.0514 %
|
||
|
||
||T1||/||T2|| : 2.3757
|
||
|
||
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 | 23 | | 0.792650 |
|
||
| 1 3 | 2 1 | 24 | | -0.296101 |
|
||
| 1 3 | 3 1 | 25 | | -0.351175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.089607 |
|
||
| 3 1 1 1 | 1 7 1 4 | 1 43 | 1429 | 0.081981 |
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.205020 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.145254 |
|
||
| 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.111338 |
|
||
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.079867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.184335
|
||
|
||
Printed all double excitations greater than 0.077592
|
||
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= 0.296286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185011 5.034400
|
||
2 0.296804 8.076442
|
||
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= 0.296804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185000 5.034105
|
||
2 0.296796 8.076239
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -105.981261293033526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1541 %
|
||
|
||
Double Excitation Contribution : 16.8459 %
|
||
|
||
||T1||/||T2|| : 2.2218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.849022 |
|
||
| 3 1 | 2 4 | 17 | | -0.318031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.082682 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.226407 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.176882 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.113337 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.101558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.182378
|
||
|
||
Printed all double excitations greater than 0.082087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8431 %
|
||
|
||
Double Excitation Contribution : 15.1569 %
|
||
|
||
||T1||/||T2|| : 2.3659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.312844 |
|
||
| 3 1 | 2 4 | 17 | | 0.862657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.204220 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.153359 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.109694 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.097265 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.089904 |
|
||
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.086092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.184221
|
||
|
||
Printed all double excitations greater than 0.077864
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.185000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186032 5.062192
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.186032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186019 5.061848
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -106.092038139105668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1711 %
|
||
|
||
Double Excitation Contribution : 15.8289 %
|
||
|
||
||T1||/||T2|| : 2.3060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.853708 |
|
||
| 3 1 | 2 4 | 17 | | -0.320975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.080098 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.216176 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.170326 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.108277 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.099975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.183490
|
||
|
||
Printed all double excitations greater than 0.079571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.360131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1828513640 4.9756387187
|
||
2 0.2926870281 7.9644191756
|
||
3 0.3603901090 9.8067137209
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.095206258727941
|
||
@@ 3 2 -105.985370594586442
|
||
@@ 3 3 -105.917667513735196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6953 % / 4.8999 %
|
||
|
||
||T1||/||T2|| : 4.1076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.895931 |
|
||
| 3 1 | 2 4 | 17 | | -0.357180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.122623 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.095251 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.061453 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.054639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.194324
|
||
|
||
|
||
Printed all double excitations greater than 0.047308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6290 % / 4.3289 %
|
||
|
||
||T1||/||T2|| : 4.3783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.350566 |
|
||
| 3 1 | 2 4 | 17 | | 0.904127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.107048 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081366 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055349 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050774 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.054578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.194979
|
||
|
||
|
||
Printed all double excitations greater than 0.044533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9000 % / 3.8661 %
|
||
|
||
||T1||/||T2|| : 4.4701
|
||
|
||
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 | 23 | | 0.820710 |
|
||
| 1 3 | 2 1 | 24 | | -0.341117 |
|
||
| 1 3 | 3 1 | 25 | | -0.376971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.105108 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.071239 |
|
||
| 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.055997 |
|
||
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.049395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.195176
|
||
|
||
|
||
Printed all double excitations greater than 0.043663
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.360390
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182854 4.975697
|
||
2 0.292689 7.964472
|
||
3 0.360392 9.806768
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -105.917665514304801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6953 % / 4.8999 %
|
||
|
||
||T1||/||T2|| : 4.1076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.895931 |
|
||
| 3 1 | 2 4 | 17 | | -0.357181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.122623 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.095251 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.061453 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.054639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.194324
|
||
|
||
|
||
Printed all double excitations greater than 0.047308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6290 % / 4.3289 %
|
||
|
||
||T1||/||T2|| : 4.3783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.350569 |
|
||
| 3 1 | 2 4 | 17 | | 0.904125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.107048 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081366 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055349 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050774 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.054578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.194979
|
||
|
||
|
||
Printed all double excitations greater than 0.044533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9000 % / 3.8661 %
|
||
|
||
||T1||/||T2|| : 4.4701
|
||
|
||
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 | 23 | | 0.820710 |
|
||
| 1 3 | 2 1 | 24 | | -0.341117 |
|
||
| 1 3 | 3 1 | 25 | | -0.376971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.105108 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.071239 |
|
||
| 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.055997 |
|
||
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.049395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.195176
|
||
|
||
|
||
Printed all double excitations greater than 0.043663
|
||
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= 0.292689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183490 4.993004
|
||
2 0.293168 7.977518
|
||
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= 0.293168
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183493 4.993111
|
||
2 0.293172 7.977613
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -105.984885748351530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6674 % / 4.6503 %
|
||
|
||
||T1||/||T2|| : 4.2196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.896665 |
|
||
| 3 1 | 2 4 | 17 | | -0.358979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.118082 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.092319 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.059324 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.053983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.194610
|
||
|
||
|
||
Printed all double excitations greater than 0.046120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6072 % / 4.1522 %
|
||
|
||
||T1||/||T2|| : 4.4734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.353376 |
|
||
| 3 1 | 2 4 | 17 | | 0.904146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.104285 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.079543 |
|
||
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.053969 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050315 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.052444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.195183
|
||
|
||
|
||
Printed all double excitations greater than 0.043632
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.183493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184348 5.016361
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.184348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184343 5.016230
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -106.093714568624819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6300 % / 4.3215 %
|
||
|
||
||T1||/||T2|| : 4.3813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.897601 |
|
||
| 3 1 | 2 4 | 17 | | -0.361337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.111950 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.088305 |
|
||
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.056441 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.053009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.194986
|
||
|
||
|
||
Printed all double excitations greater than 0.044504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2218
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.452225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4108672198 11.1802657778
|
||
2 0.4373400122 11.9006271011
|
||
3 0.4391250152 11.9491995061
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.867190402891794
|
||
@@ 4 2 -105.840717610559665
|
||
@@ 4 3 -105.838932607467385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4905 %
|
||
|
||
Double Excitation Contribution : 15.5095 %
|
||
|
||
||T1||/||T2|| : 2.3340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.917058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.223509 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.171160 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.083187 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.083187 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.113085 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.105322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.183837
|
||
|
||
Printed all double excitations greater than 0.078764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.4447 %
|
||
|
||
Double Excitation Contribution : 19.5553 %
|
||
|
||
||T1||/||T2|| : 2.0282
|
||
|
||
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 | | 0.596655 |
|
||
| 2 3 | 2 1 | 15 | | -0.197994 |
|
||
| 3 2 | 1 1 | 9 | | 0.596655 |
|
||
| 3 2 | 2 1 | 10 | | -0.197994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.096259 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.190961 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.133765 |
|
||
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.096259 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.190961 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.133765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.179382
|
||
|
||
Printed all double excitations greater than 0.088443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.4857 %
|
||
|
||
Double Excitation Contribution : 19.5143 %
|
||
|
||
||T1||/||T2|| : 2.0309
|
||
|
||
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 | | 0.599549 |
|
||
| 2 3 | 2 1 | 15 | | -0.196704 |
|
||
| 3 2 | 1 1 | 9 | | -0.599549 |
|
||
| 3 2 | 2 1 | 10 | | 0.196704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.096929 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.192212 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.134611 |
|
||
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | -0.096929 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.192212 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.134611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.179428
|
||
|
||
Printed all double excitations greater than 0.088350
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.439125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410952 11.182573
|
||
2 0.437658 11.909281
|
||
3 0.439447 11.957950
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.439447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410947 11.182450
|
||
2 0.437651 11.909079
|
||
3 0.439439 11.957741
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -105.838618723706716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5974 %
|
||
|
||
Double Excitation Contribution : 15.4026 %
|
||
|
||
||T1||/||T2|| : 2.3436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.917675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.222395 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.170462 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.082932 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.082932 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.112602 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.105111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.183954
|
||
|
||
Printed all double excitations greater than 0.078492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.7674 %
|
||
|
||
Double Excitation Contribution : 19.2326 %
|
||
|
||
||T1||/||T2|| : 2.0493
|
||
|
||
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 | | 0.597814 |
|
||
| 2 3 | 2 1 | 15 | | -0.198712 |
|
||
| 3 2 | 1 1 | 9 | | 0.597814 |
|
||
| 3 2 | 2 1 | 10 | | -0.198712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.095125 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.188612 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.132498 |
|
||
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.095125 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.188612 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.132498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
Printed all single excitations greater than 0.179741
|
||
|
||
Printed all double excitations greater than 0.087710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.8137 %
|
||
|
||
Double Excitation Contribution : 19.1863 %
|
||
|
||
||T1||/||T2|| : 2.0523
|
||
|
||
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 | | 0.600645 |
|
||
| 2 3 | 2 1 | 15 | | -0.197392 |
|
||
| 3 2 | 1 1 | 9 | | -0.600645 |
|
||
| 3 2 | 2 1 | 10 | | 0.197392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.095777 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.189827 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.133322 |
|
||
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | -0.095777 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.189827 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.133322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.179793
|
||
|
||
Printed all double excitations greater than 0.087604
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.437651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410967 11.182986
|
||
2 0.437691 11.910181
|
||
|
||
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -105.840366494504281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6082 %
|
||
|
||
Double Excitation Contribution : 15.3918 %
|
||
|
||
||T1||/||T2|| : 2.3446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.917739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.222301 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.170400 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.082900 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.082900 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.112558 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.105085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.183965
|
||
|
||
Printed all double excitations greater than 0.078465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.8086 %
|
||
|
||
Double Excitation Contribution : 19.1914 %
|
||
|
||
||T1||/||T2|| : 2.0520
|
||
|
||
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 | | 0.597968 |
|
||
| 2 3 | 2 1 | 15 | | -0.198790 |
|
||
| 3 2 | 1 1 | 9 | | 0.597968 |
|
||
| 3 2 | 2 1 | 10 | | -0.198790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.095002 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.188315 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.132335 |
|
||
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.095002 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.188315 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.132335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
Printed all single excitations greater than 0.179787
|
||
|
||
Printed all double excitations greater than 0.087616
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.410967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411131 11.187445
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.411131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411129 11.187386
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -105.866928737947845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8190 %
|
||
|
||
Double Excitation Contribution : 15.1810 %
|
||
|
||
||T1||/||T2|| : 2.3637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.918950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.220083 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.168993 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.082396 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.082396 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.111608 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.104681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.184194
|
||
|
||
Printed all double excitations greater than 0.077926
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4418
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4121236969 11.2144562591
|
||
2 0.4348274872 11.8322578197
|
||
3 0.4385146639 11.9325910015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.865933925785200
|
||
@@ 4 2 -105.843230135495233
|
||
@@ 4 3 -105.839542958796443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6823 % / 4.3752 %
|
||
|
||
||T1||/||T2|| : 4.3327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.970411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.118740 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.091050 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.045025 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.045025 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.060260 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.054643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.194877
|
||
|
||
|
||
Printed all double excitations greater than 0.044978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3307 %
|
||
|
||
Double Excitation Contribution (+/-): 4.4307 % / 5.2386 %
|
||
|
||
||T1||/||T2|| : 3.0565
|
||
|
||
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 | | 0.621044 |
|
||
| 2 3 | 2 1 | 15 | | -0.228825 |
|
||
| 3 2 | 1 1 | 9 | | 0.621044 |
|
||
| 3 2 | 2 1 | 10 | | -0.228825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.101529 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.098424 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.069310 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.069033 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.101529 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.098424 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.069310 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.069033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.190085
|
||
|
||
|
||
Printed all double excitations greater than 0.062191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9558 %
|
||
|
||
Double Excitation Contribution (+/-): 4.6431 % / 5.4011 %
|
||
|
||
||T1||/||T2|| : 2.9927
|
||
|
||
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 | | 0.632149 |
|
||
| 2 3 | 2 1 | 15 | | -0.212284 |
|
||
| 3 2 | 1 1 | 9 | | -0.632149 |
|
||
| 3 2 | 2 1 | 10 | | 0.212284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.104477 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.100815 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.071344 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.070704 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.104477 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.100815 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.071344 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.070704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.189690
|
||
|
||
|
||
Printed all double excitations greater than 0.063385
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412213 11.216896
|
||
2 0.435124 11.840314
|
||
3 0.438833 11.941264
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438833
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412216 11.216967
|
||
2 0.435118 11.840166
|
||
3 0.438833 11.941266
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -105.839224176011925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6757 % / 4.3401 %
|
||
|
||
||T1||/||T2|| : 4.3516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.970697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.118098 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.090637 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.044862 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.044862 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.059987 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.054509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.194920
|
||
|
||
|
||
Printed all double excitations greater than 0.044792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5328 %
|
||
|
||
Double Excitation Contribution (+/-): 4.3204 % / 5.1468 %
|
||
|
||
||T1||/||T2|| : 3.0924
|
||
|
||
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 | | 0.621751 |
|
||
| 2 3 | 2 1 | 15 | | -0.229550 |
|
||
| 3 2 | 1 1 | 9 | | 0.621751 |
|
||
| 3 2 | 2 1 | 10 | | -0.229550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.099968 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.097192 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.068462 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.068359 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.099968 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.097192 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.068462 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.068359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.190297
|
||
|
||
|
||
Printed all double excitations greater than 0.061538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1751 %
|
||
|
||
Double Excitation Contribution (+/-): 4.5213 % / 5.3037 %
|
||
|
||
||T1||/||T2|| : 3.0296
|
||
|
||
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 | | 0.632786 |
|
||
| 2 3 | 2 1 | 15 | | -0.212836 |
|
||
| 3 2 | 1 1 | 9 | | -0.632786 |
|
||
| 3 2 | 2 1 | 10 | | 0.212836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.102804 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.099506 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.070427 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.069981 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.102804 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.099506 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.070427 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.069981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.189921
|
||
|
||
|
||
Printed all double excitations greater than 0.062690
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.435118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412236 11.217510
|
||
2 0.435196 11.842292
|
||
|
||
Converged root to diff. -0.000078 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -105.842861386782047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6742 % / 4.3303 %
|
||
|
||
||T1||/||T2|| : 4.3568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.970775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.117902 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.090512 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.044833 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.044833 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.059884 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.054502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.194931
|
||
|
||
|
||
Printed all double excitations greater than 0.044742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5880 %
|
||
|
||
Double Excitation Contribution (+/-): 4.2909 % / 5.1211 %
|
||
|
||
||T1||/||T2|| : 3.1024
|
||
|
||
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 | | 0.621963 |
|
||
| 2 3 | 2 1 | 15 | | -0.229706 |
|
||
| 3 2 | 1 1 | 9 | | 0.621963 |
|
||
| 3 2 | 2 1 | 10 | | -0.229706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.099540 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.096843 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.068231 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.068168 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.099540 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.096843 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.068231 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.068168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.190355
|
||
|
||
|
||
Printed all double excitations greater than 0.061358
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412374 11.221257
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412375 11.221288
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -105.865682882144171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6652 % / 4.2706 %
|
||
|
||
||T1||/||T2|| : 4.3886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | 0.971127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.116737 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.089762 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.044580 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.044580 |
|
||
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.059346 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.054330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.195002
|
||
|
||
|
||
Printed all double excitations greater than 0.044433
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -106.0502443020
|
||
Total MP2 energy: -106.2701066241
|
||
Total CC2 energy: -106.2874284529
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0916889 | 2.49498 | 20123.395 | 83.95 |
|
||
| ^1A1 | 2 | 0.1650201 | 4.49042 | 36217.720 | 86.35 |
|
||
| ^1A1 | 3 | 0.2145313 | 5.83769 | 47084.175 | 83.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0837810 | 2.27980 | 18387.814 | 97.73 |
|
||
| ^3A1 | 2 | 0.1633835 | 4.44589 | 35858.540 | 95.36 |
|
||
| ^3A1 | 3 | 0.2146614 | 5.84123 | 47112.735 | 94.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1500517 | 4.08311 | 32932.531 | 82.64 |
|
||
| ^1B1 | 2 | 0.2721972 | 7.40686 | 59740.383 | 85.27 |
|
||
| ^1B1 | 3 | 0.3408310 | 9.27448 | 74803.762 | 86.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1512113 | 4.11467 | 33187.045 | 94.84 |
|
||
| ^3B1 | 2 | 0.2700957 | 7.34968 | 59279.159 | 95.73 |
|
||
| ^3B1 | 3 | 0.3385473 | 9.21234 | 74302.537 | 96.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1500517 | 4.08311 | 32932.531 | 82.64 |
|
||
| ^1B2 | 2 | 0.2721972 | 7.40686 | 59740.383 | 85.27 |
|
||
| ^1B2 | 3 | 0.3408310 | 9.27448 | 74803.762 | 86.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1512113 | 4.11467 | 33187.045 | 94.84 |
|
||
| ^3B2 | 2 | 0.2700957 | 7.34968 | 59279.159 | 95.73 |
|
||
| ^3B2 | 3 | 0.3385473 | 9.21234 | 74302.537 | 96.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3879021 | 10.55535 | 85134.678 | 86.13 |
|
||
| ^1A2 | 2 | 0.3945314 | 10.73575 | 86589.640 | 85.13 |
|
||
| ^1A2 | 3 | 0.3959365 | 10.77398 | 86898.022 | 85.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3895539 | 10.60030 | 85497.206 | 95.47 |
|
||
| ^3A2 | 2 | 0.3937508 | 10.71450 | 86418.302 | 93.60 |
|
||
| ^3A2 | 3 | 0.3958998 | 10.77298 | 86889.957 | 93.29 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -106.1957395198
|
||
2 ^1A1 -106.1224083771
|
||
3 ^1A1 -106.0728971657
|
||
1 ^3A1 -106.2036474052
|
||
2 ^3A1 -106.1240449217
|
||
3 ^3A1 -106.0727670365
|
||
1 ^1B1 -106.1373767982
|
||
2 ^1B1 -106.0152312387
|
||
3 ^1B1 -105.9465974329
|
||
1 ^3B1 -106.1362171478
|
||
2 ^3B1 -106.0173327292
|
||
3 ^3B1 -105.9488811803
|
||
1 ^1B2 -106.1373767982
|
||
2 ^1B2 -106.0152312387
|
||
3 ^1B2 -105.9465974329
|
||
1 ^3B2 -106.1362171478
|
||
2 ^3B2 -106.0173327292
|
||
3 ^3B2 -105.9488811803
|
||
1 ^1A2 -105.8995263145
|
||
2 ^1A2 -105.8928970194
|
||
3 ^1A2 -105.8914919299
|
||
1 ^3A2 -105.8978745134
|
||
2 ^3A2 -105.8936776947
|
||
3 ^3A2 -105.8915286737
|
||
|
||
|
||
Total SCF energy: -106.0502443020
|
||
Total RSTAR energy: -106.2874284529
|
||
Total CCSD energy: -106.2696429350
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1209792 | 3.29201 | 26551.857 | 92.42 |
|
||
| ^1A1 | 2 | 0.2048487 | 5.57422 | 44959.091 | 93.97 |
|
||
| ^1A1 | 3 | 0.2615270 | 7.11651 | 57398.539 | 93.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0921358 | 2.50714 | 20221.470 | 98.58 |
|
||
| ^3A1 | 2 | 0.1958450 | 5.32921 | 42983.019 | 98.05 |
|
||
| ^3A1 | 3 | 0.2578019 | 7.01515 | 56580.973 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1900111 | 5.17047 | 41702.620 | 93.06 |
|
||
| ^1B1 | 2 | 0.2996704 | 8.15445 | 65770.049 | 93.17 |
|
||
| ^1B1 | 3 | 0.3679207 | 10.01163 | 80749.267 | 93.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1867673 | 5.08220 | 40990.680 | 97.96 |
|
||
| ^3B1 | 2 | 0.2950943 | 8.02992 | 64765.707 | 97.99 |
|
||
| ^3B1 | 3 | 0.3601306 | 9.79965 | 79039.540 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1900111 | 5.17047 | 41702.620 | 93.06 |
|
||
| ^1B2 | 2 | 0.2996704 | 8.15445 | 65770.049 | 93.17 |
|
||
| ^1B2 | 3 | 0.3679207 | 10.01163 | 80749.267 | 93.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1867673 | 5.08220 | 40990.680 | 97.96 |
|
||
| ^3B2 | 2 | 0.2950943 | 8.02992 | 64765.707 | 97.99 |
|
||
| ^3B2 | 3 | 0.3601306 | 9.79965 | 79039.540 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4129216 | 11.23617 | 90625.821 | 93.25 |
|
||
| ^1A2 | 2 | 0.4505148 | 12.25913 | 98876.561 | 94.62 |
|
||
| ^1A2 | 3 | 0.4522246 | 12.30566 | 99251.827 | 94.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4137974 | 11.26000 | 90818.026 | 97.97 |
|
||
| ^3A2 | 2 | 0.4464840 | 12.14945 | 97991.915 | 98.11 |
|
||
| ^3A2 | 3 | 0.4516247 | 12.28933 | 99120.168 | 98.05 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -106.1486637722
|
||
2 ^1A1 -106.0647942397
|
||
3 ^1A1 -106.0081159453
|
||
1 ^3A1 -106.1775071353
|
||
2 ^3A1 -106.0737978891
|
||
3 ^3A1 -106.0118410515
|
||
1 ^1B1 -106.0796318174
|
||
2 ^1B1 -105.9699725385
|
||
3 ^1B1 -105.9017222020
|
||
1 ^3B1 -106.0828756543
|
||
2 ^3B1 -105.9745486601
|
||
3 ^3B1 -105.9095122880
|
||
1 ^1B2 -106.0796318174
|
||
2 ^1B2 -105.9699725385
|
||
3 ^1B2 -105.9017222020
|
||
1 ^3B2 -106.0828756543
|
||
2 ^3B2 -105.9745486601
|
||
3 ^3B2 -105.9095122880
|
||
1 ^1A2 -105.8567213066
|
||
2 ^1A2 -105.8191281721
|
||
3 ^1A2 -105.8174183319
|
||
1 ^3A2 -105.8558455565
|
||
2 ^3A2 -105.8231589163
|
||
3 ^3A2 -105.8180182152
|
||
|
||
|
||
Total SCF energy: -106.0502443020
|
||
Total RSTAR energy: -106.2696429350
|
||
Total CC3 energy: -106.2780576227
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1147762 | 3.12322 | 25190.462 | 83.10 |
|
||
| ^1A1 | 2 | 0.2003046 | 5.45057 | 43961.775 | 86.50 |
|
||
| ^1A1 | 3 | 0.2547216 | 6.93133 | 55904.933 | 85.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0979358 | 2.66497 | 21494.417 | 97.56 |
|
||
| ^3A1 | 2 | 0.1951238 | 5.30959 | 42824.725 | 95.20 |
|
||
| ^3A1 | 3 | 0.2528500 | 6.88040 | 55494.151 | 94.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1860195 | 5.06185 | 40826.557 | 84.17 |
|
||
| ^1B1 | 2 | 0.2967963 | 8.07624 | 65139.264 | 84.84 |
|
||
| ^1B1 | 3 | 0.3648791 | 9.92886 | 80081.697 | 84.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1843431 | 5.01623 | 40458.623 | 95.05 |
|
||
| ^3B1 | 2 | 0.2931719 | 7.97761 | 64343.788 | 95.24 |
|
||
| ^3B1 | 3 | 0.3603921 | 9.80677 | 79096.924 | 95.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1860195 | 5.06185 | 40826.557 | 84.17 |
|
||
| ^1B2 | 2 | 0.2967963 | 8.07624 | 65139.264 | 84.84 |
|
||
| ^1B2 | 3 | 0.3648791 | 9.92886 | 80081.697 | 84.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1843431 | 5.01623 | 40458.623 | 95.05 |
|
||
| ^3B2 | 2 | 0.2931719 | 7.97761 | 64343.788 | 95.24 |
|
||
| ^3B2 | 3 | 0.3603921 | 9.80677 | 79096.924 | 95.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4111289 | 11.18739 | 90232.360 | 84.82 |
|
||
| ^1A2 | 2 | 0.4376911 | 11.91018 | 96062.098 | 80.81 |
|
||
| ^1A2 | 3 | 0.4394389 | 11.95774 | 96445.689 | 80.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4123747 | 11.22129 | 90505.793 | 95.06 |
|
||
| ^3A2 | 2 | 0.4351962 | 11.84229 | 95514.533 | 90.59 |
|
||
| ^3A2 | 3 | 0.4388334 | 11.94127 | 96312.808 | 90.18 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -106.1632814335
|
||
2 ^1A1 -106.0777530377
|
||
3 ^1A1 -106.0233360030
|
||
1 ^3A1 -106.1801218530
|
||
2 ^3A1 -106.0829338144
|
||
3 ^3A1 -106.0252076633
|
||
1 ^1B1 -106.0920381391
|
||
2 ^1B1 -105.9812612930
|
||
3 ^1B1 -105.9131785588
|
||
1 ^3B1 -106.0937145686
|
||
2 ^3B1 -105.9848857484
|
||
3 ^3B1 -105.9176655143
|
||
1 ^1B2 -106.0920381391
|
||
2 ^1B2 -105.9812612930
|
||
3 ^1B2 -105.9131785588
|
||
1 ^3B2 -106.0937145686
|
||
2 ^3B2 -105.9848857484
|
||
3 ^3B2 -105.9176655143
|
||
1 ^1A2 -105.8669287379
|
||
2 ^1A2 -105.8403664945
|
||
3 ^1A2 -105.8386187237
|
||
1 ^3A2 -105.8656828821
|
||
2 ^3A2 -105.8428613868
|
||
3 ^3A2 -105.8392241760
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1286.706 183.831
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:41:27 2019
|
||
Host name : nazare087.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 21 minutes 27 seconds
|
||
Total wall time used in DALTON: 3 minutes 4 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:41:27 2019
|
||
Host name : nazare087.cluster
|