8233 lines
332 KiB
Plaintext
8233 lines
332 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 15:38:31 2019
|
||
Host name : nazare079.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
2 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**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=5.0 Atoms=1
|
||
B 0.0000000 0.0000000000 0.000
|
||
Charge=9.0 Atoms=1
|
||
F 0.00000000 0.0000000000 2.400
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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: 5.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 5 :
|
||
"/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 0.88051817 Isotope 1
|
||
5 : 0.00000000 0.00000000 -1.51948183 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
|
||
---------------
|
||
|
||
B 11.009305
|
||
F 18.998403
|
||
|
||
Total mass: 30.007708 amu
|
||
Natural abundance: 80.100 %
|
||
|
||
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
|
||
----------------------------------------------------------------------
|
||
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
|
||
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5194818345
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8805181655
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 B x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 B y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
B F
|
||
------ ------
|
||
B : 0.000000
|
||
F : 1.270025 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
between atoms 2 and 1, "F " and "B ".
|
||
|
||
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F B 1.270025
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 11.242656 0.000000 1.000000 0.000000
|
||
IC 11.242656 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 44951.92 MHz ( 1.499435 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 18.750000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B s 1
|
||
2 B s 2
|
||
3 B s 3
|
||
4 B pz 6
|
||
5 B pz 9
|
||
6 B dxx 10
|
||
7 B dyy 13
|
||
8 B 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 B px 4
|
||
18 B px 7
|
||
19 B dxz 12
|
||
20 F px 19
|
||
21 F px 22
|
||
22 F dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 B py 5
|
||
24 B py 8
|
||
25 B dyz 14
|
||
26 F py 20
|
||
27 F py 23
|
||
28 F dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 B 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 0.32725432 0.83179745 2.77457765
|
||
|
||
|
||
|
||
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
|
||
-26.384734 -7.704324 -1.728805 -0.799965 -0.393984
|
||
-0.173288
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.769184 -0.270716
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.769184 -0.270716
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:38:31 2019
|
||
Host name : nazare079.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 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 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 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -123.955172853 1.50D+00 -1.24D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.998310
|
||
@ MULPOP B 0.30; F -0.30;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -124.096757324 3.29D-01 -1.42D-01 5 1 1 0
|
||
Virial theorem: -V/T = 2.000989
|
||
@ MULPOP B 0.11; F -0.11;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -124.107211577 1.05D-01 -1.05D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.999838
|
||
@ MULPOP B 0.12; F -0.12;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -124.108257102 4.29D-02 -1.05D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.001031
|
||
@ MULPOP B 0.10; F -0.10;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -124.108365742 1.24D-02 -1.09D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.000438
|
||
@ MULPOP B 0.11; F -0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -124.108381774 1.89D-03 -1.60D-05 5 1 1 0
|
||
Virial theorem: -V/T = 2.000502
|
||
@ MULPOP B 0.11; F -0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -124.108382162 1.92D-04 -3.87D-07 5 1 1 0
|
||
Virial theorem: -V/T = 2.000512
|
||
@ MULPOP B 0.11; F -0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -124.108382169 2.97D-05 -7.17D-09 5 1 1 0
|
||
Virial theorem: -V/T = 2.000511
|
||
@ MULPOP B 0.11; F -0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -124.108382169 3.18D-06 -1.29D-10 5 1 1 0
|
||
Virial theorem: -V/T = 2.000511
|
||
@ MULPOP B 0.11; F -0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -124.108382169 3.98D-07 -1.48D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -124.108382169174 3.98D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.38146179 -7.72003314 -1.69981689 -0.85104483 -0.40343318
|
||
0.24089369 0.44959616 0.71569093 0.88099956 1.16645314
|
||
1.67691212 1.69346033 2.29389340 3.91603494 4.47912353
|
||
8.05543422
|
||
|
||
2 B1 -0.73944118 0.10351619 0.47341689 1.02990782 1.52657202
|
||
4.10044928
|
||
|
||
3 B2 -0.73944118 0.10351619 0.47341689 1.02990782 1.52657202
|
||
4.10044928
|
||
|
||
4 A2 0.88099956 3.91603494
|
||
|
||
E(LUMO) : 0.10351619 au (symmetry 3)
|
||
- E(HOMO) : -0.40343318 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.50694937 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.030 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -124.108382169174
|
||
@ Nuclear repulsion: 18.750000000000
|
||
@ Electronic energy: -142.858382169174
|
||
|
||
@ Final gradient norm: 0.000000398210
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:38:31 2019
|
||
Host name : nazare079.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 B :s 0.0003 1.0015 -0.0190 -0.0006 -0.0114 -0.0935 -0.5717
|
||
2 B :s 0.0009 0.0093 0.2010 -0.4913 0.7450 -0.2120 -2.5026
|
||
3 B :s -0.0001 -0.0019 -0.0934 0.2506 0.1853 0.9443 3.3756
|
||
4 B :pz 0.0007 0.0101 0.1873 -0.3496 -0.5318 0.1777 0.6867
|
||
5 B :pz 0.0000 -0.0050 -0.0879 0.2005 0.1201 1.0953 -0.7488
|
||
6 B :dxx -0.0000 -0.0016 -0.0122 0.0141 0.0093 -0.0212 -0.1806
|
||
7 B :dyy -0.0000 -0.0016 -0.0122 0.0141 0.0093 -0.0212 -0.1806
|
||
8 B :dzz 0.0001 0.0010 0.0244 -0.0389 -0.0330 0.0015 -0.1887
|
||
9 F :s 1.0006 0.0003 -0.0018 -0.0012 -0.0023 0.0347 0.0043
|
||
10 F :s 0.0041 0.0030 0.9406 0.2363 -0.0986 -0.1953 -0.0227
|
||
11 F :s -0.0025 -0.0083 -0.0802 0.1599 0.0009 -0.7758 -0.0606
|
||
12 F :pz -0.0012 -0.0024 -0.1177 0.8682 0.2229 0.0856 -0.0934
|
||
13 F :pz 0.0013 0.0046 0.0419 -0.0863 -0.0151 0.0871 0.0053
|
||
14 F :dxx -0.0006 0.0002 -0.0005 0.0016 0.0014 0.0173 0.0032
|
||
15 F :dyy -0.0006 0.0002 -0.0005 0.0016 0.0014 0.0173 0.0032
|
||
16 F :dzz -0.0006 0.0006 0.0097 -0.0171 -0.0041 0.0104 0.0053
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 B :s -0.2306 -0.0000 -0.5799 -0.0327 -0.2200 0.4262 0.0000
|
||
2 B :s -1.2017 -0.0000 -2.7641 -1.5473 0.4290 1.1696 0.0000
|
||
3 B :s 1.3577 0.0000 1.3755 -0.3846 1.0594 -0.4814 -0.0000
|
||
4 B :pz -1.2140 -0.0000 -1.9384 0.9382 -0.2886 1.6548 -0.0000
|
||
5 B :pz 1.2461 0.0000 0.9415 -0.2603 0.4489 -0.2247 0.0000
|
||
6 B :dxx -0.2140 0.4990 0.3629 0.4376 -0.5741 0.0689 0.0490
|
||
7 B :dyy -0.2140 -0.4990 0.3629 0.4376 -0.5741 0.0689 -0.0490
|
||
8 B :dzz 0.3303 -0.0000 -0.5100 1.1646 -0.1680 0.5449 -0.0000
|
||
9 F :s 0.0503 0.0000 0.0375 -0.0717 0.0921 0.7397 0.0000
|
||
10 F :s 0.2960 0.0000 0.4883 -0.3884 0.3759 2.8766 0.0000
|
||
11 F :s -0.6341 -0.0000 0.9277 -0.6199 -0.6978 -5.3194 -0.0000
|
||
12 F :pz -0.5761 -0.0000 0.1721 0.6891 1.1236 -0.0898 -0.0000
|
||
13 F :pz 0.1758 0.0000 -1.5186 -0.2374 -1.5575 1.2095 -0.0000
|
||
14 F :dxx 0.0199 0.0122 0.0260 -0.0067 0.0252 0.1029 -0.5012
|
||
15 F :dyy 0.0199 -0.0122 0.0260 -0.0067 0.0252 0.1029 0.5012
|
||
16 F :dzz -0.0087 -0.0000 -0.0227 -0.0460 0.0220 0.2440 -0.0000
|
||
|
||
Orbital 15
|
||
1 B :s -0.4371
|
||
2 B :s -1.8569
|
||
3 B :s 0.9909
|
||
4 B :pz -1.4763
|
||
5 B :pz 0.6503
|
||
6 B :dxx 0.1080
|
||
7 B :dyy 0.1080
|
||
8 B :dzz -0.2527
|
||
9 F :s -0.2835
|
||
10 F :s -1.1081
|
||
11 F :s 2.1906
|
||
12 F :pz 0.0870
|
||
13 F :pz -0.9524
|
||
14 F :dxx -0.3059
|
||
15 F :dyy -0.3059
|
||
16 F :dzz 0.6054
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :px -0.2061 -0.6193 1.7027 0.0749 -0.2428 0.2828
|
||
2 B :px 0.0540 -0.4783 -1.7597 0.1133 -0.2059 -0.0940
|
||
3 B :dxz -0.0490 -0.0055 0.0039 1.1358 -0.4318 0.3363
|
||
4 F :px -0.9277 0.3093 -0.0994 -0.3884 -1.3047 0.1102
|
||
5 F :px -0.0008 0.1284 0.0296 -0.1943 1.9742 -0.3473
|
||
6 F :dxz 0.0180 0.0064 -0.0219 -0.0281 0.0472 1.0296
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :py -0.2061 -0.6193 1.7027 0.0749 -0.2428 0.2828
|
||
2 B :py 0.0540 -0.4783 -1.7597 0.1133 -0.2059 -0.0940
|
||
3 B :dyz -0.0490 -0.0055 0.0039 1.1358 -0.4318 0.3363
|
||
4 F :py -0.9277 0.3093 -0.0994 -0.3884 -1.3047 0.1102
|
||
5 F :py -0.0008 0.1284 0.0296 -0.1943 1.9742 -0.3473
|
||
6 F :dyz 0.0180 0.0064 -0.0219 -0.0281 0.0472 1.0296
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 B :dxy -0.9979 -0.0979
|
||
2 F :dxy -0.0243 1.0024
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:38:31 2019
|
||
Host name : nazare079.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3815
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7200
|
||
In total frozen-core per symmetry-class: 2 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 43
|
||
Number of t2 amplitudes : 1894
|
||
Total number of amplitudes in ccsd : 1937
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -124.3618825934884313
|
||
Iter. 1: Coupled cluster CC2 energy : -124.3615328620760181
|
||
Iter. 2: Coupled cluster CC2 energy : -124.3654944492075742
|
||
Iter. 3: Coupled cluster CC2 energy : -124.3670090382994857
|
||
Iter. 4: Coupled cluster CC2 energy : -124.3670201208691140
|
||
Iter. 5: Coupled cluster CC2 energy : -124.3670119951176076
|
||
Iter. 6: Coupled cluster CC2 energy : -124.3670142403114625
|
||
Iter. 7: Coupled cluster CC2 energy : -124.3670146799914136
|
||
Iter. 8: Coupled cluster CC2 energy : -124.3670144167023466
|
||
Iter. 9: Coupled cluster CC2 energy : -124.3670144080088704
|
||
|
||
CC2 energy converged to within 0.10D-07 is -124.367014408009
|
||
Final 2-norm of the CC vector function: 1.24944512D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1083821692
|
||
|
||
Total MP2 energy: -124.3618825935
|
||
|
||
Total CC2 energy: -124.3670144080
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1937
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3946237913 10.7382596048
|
||
2 0.4388098327 11.9406229523
|
||
3 0.4920913925 13.3904879473
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.972390616659936
|
||
@@ 1 2 -123.928204575322795
|
||
@@ 1 3 -123.874923015524558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3194 %
|
||
|
||
Double Excitation Contribution : 2.6806 %
|
||
|
||
||T1||/||T2|| : 6.0253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.952614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.038589 |
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.086861 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.037844 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.037844 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.034598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.197301
|
||
|
||
Printed all double excitations greater than 0.032745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1301 %
|
||
|
||
Double Excitation Contribution : 4.8699 %
|
||
|
||
||T1||/||T2|| : 4.4198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | -0.673667 |
|
||
| 3 3 | 1 1 | 39 | | 0.673667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | 0.044984 |
|
||
| 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | -0.044984 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.084621 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.084621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.195069
|
||
|
||
Printed all double excitations greater than 0.044136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1046 %
|
||
|
||
Double Excitation Contribution : 6.8954 %
|
||
|
||
||T1||/||T2|| : 3.6746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | -0.209960 |
|
||
| 2 2 | 1 1 | 34 | | 0.638647 |
|
||
| 3 3 | 1 1 | 39 | | 0.638647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.085818 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.142571 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.085818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.192981
|
||
|
||
Printed all double excitations greater than 0.052518
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3831
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3460881963 9.4175388797
|
||
2 0.4110277416 11.1846337982
|
||
3 0.4259578313 11.5909022041
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.020926211723335
|
||
@@ 1 2 -123.955986666389478
|
||
@@ 1 3 -123.941056576732151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1423 % / 0.3652 %
|
||
|
||
||T1||/||T2|| : 14.0021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.967931 |
|
||
| 1 1 | 3 3 | 25 | | -0.210930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.028502 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.017315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.199492
|
||
|
||
|
||
Printed all double excitations greater than 0.014247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8408 % / 0.7863 %
|
||
|
||
||T1||/||T2|| : 7.7758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.677345 |
|
||
| 3 3 | 1 1 | 39 | | 0.677345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.061140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.198366
|
||
|
||
|
||
Printed all double excitations greater than 0.025511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4765 % / 1.3182 %
|
||
|
||
||T1||/||T2|| : 7.3973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.682307 |
|
||
| 3 3 | 1 1 | 39 | | -0.682307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.069881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.198197
|
||
|
||
|
||
Printed all double excitations greater than 0.026793
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2468395187 6.7168449824
|
||
2 0.5360947307 14.5878796902
|
||
3 0.5546372548 15.0924474386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.120174889277749
|
||
@@ 2 2 -123.830919677302674
|
||
@@ 2 3 -123.812377153170772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5240 %
|
||
|
||
Double Excitation Contribution : 2.4760 %
|
||
|
||
||T1||/||T2|| : 6.2759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.964164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052501 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.037977 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.053049 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.046240 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.045835 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.046240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.197508
|
||
|
||
Printed all double excitations greater than 0.031471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2762 %
|
||
|
||
Double Excitation Contribution : 3.7238 %
|
||
|
||
||T1||/||T2|| : 5.0847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | -0.442873 |
|
||
| 2 1 | 1 3 | 11 | | 0.198641 |
|
||
| 2 1 | 2 3 | 12 | | 0.843760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.040276 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.122113 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.044959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196241
|
||
|
||
Printed all double excitations greater than 0.038594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9456 %
|
||
|
||
Double Excitation Contribution : 5.0544 %
|
||
|
||
||T1||/||T2|| : 4.3341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.820167 |
|
||
| 2 1 | 2 3 | 12 | | 0.486100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.067148 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.084095 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050495 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.093965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.194880
|
||
|
||
Printed all double excitations greater than 0.044964
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1290063323 3.5104408745
|
||
2 0.5113784668 13.9153159364
|
||
3 0.5263022021 14.3214114321
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.238008075681236
|
||
@@ 2 2 -123.855635941224193
|
||
@@ 2 3 -123.840712205901568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0582 % / 0.2108 %
|
||
|
||
||T1||/||T2|| : 19.2536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.959288 |
|
||
| 2 1 | 2 3 | 12 | | -0.270622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.017992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199731
|
||
|
||
|
||
Printed all double excitations greater than 0.010374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2290 % / 0.5058 %
|
||
|
||
||T1||/||T2|| : 11.6228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.497107 |
|
||
| 2 1 | 1 3 | 11 | | 0.227524 |
|
||
| 2 1 | 2 3 | 12 | | 0.821735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.019276 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.024021 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.027028 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.025813 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.017892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199264
|
||
|
||
|
||
Printed all double excitations greater than 0.017144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4411 % / 1.0956 %
|
||
|
||
||T1||/||T2|| : 8.0044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.803293 |
|
||
| 2 1 | 2 2 | 7 | | -0.200273 |
|
||
| 2 1 | 2 3 | 12 | | -0.520132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.026922 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.034776 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.038471 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.037561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198457
|
||
|
||
|
||
Printed all double excitations greater than 0.024793
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2468395187 6.7168449824
|
||
2 0.5360947307 14.5878796902
|
||
3 0.5546372548 15.0924474386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.120174889277749
|
||
@@ 3 2 -123.830919677302674
|
||
@@ 3 3 -123.812377153170772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5240 %
|
||
|
||
Double Excitation Contribution : 2.4760 %
|
||
|
||
||T1||/||T2|| : 6.2759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.964164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052501 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.037977 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.053049 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.046240 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.045835 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.046240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.197508
|
||
|
||
Printed all double excitations greater than 0.031471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2762 %
|
||
|
||
Double Excitation Contribution : 3.7238 %
|
||
|
||
||T1||/||T2|| : 5.0847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | -0.442873 |
|
||
| 3 1 | 1 3 | 11 | | 0.198641 |
|
||
| 3 1 | 2 3 | 12 | | 0.843760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.044959 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.122113 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.040276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196241
|
||
|
||
Printed all double excitations greater than 0.038594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9456 %
|
||
|
||
Double Excitation Contribution : 5.0544 %
|
||
|
||
||T1||/||T2|| : 4.3341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.820167 |
|
||
| 3 1 | 2 3 | 12 | | 0.486100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.067148 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.093965 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050495 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.084095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.194880
|
||
|
||
Printed all double excitations greater than 0.044964
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1290063323 3.5104408745
|
||
2 0.5113784668 13.9153159364
|
||
3 0.5263022021 14.3214114321
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.238008075681236
|
||
@@ 3 2 -123.855635941224193
|
||
@@ 3 3 -123.840712205901568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0582 % / 0.2108 %
|
||
|
||
||T1||/||T2|| : 19.2536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.959288 |
|
||
| 3 1 | 2 3 | 12 | | -0.270622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.017992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199731
|
||
|
||
|
||
Printed all double excitations greater than 0.010374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2290 % / 0.5058 %
|
||
|
||
||T1||/||T2|| : 11.6228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.497107 |
|
||
| 3 1 | 1 3 | 11 | | 0.227524 |
|
||
| 3 1 | 2 3 | 12 | | 0.821735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.019276 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.025813 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.027028 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.017892 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.024021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199264
|
||
|
||
|
||
Printed all double excitations greater than 0.017144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4411 % / 1.0956 %
|
||
|
||
||T1||/||T2|| : 8.0044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.803293 |
|
||
| 3 1 | 2 2 | 7 | | -0.200273 |
|
||
| 3 1 | 2 3 | 12 | | -0.520132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.026922 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.037561 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.038471 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.034776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198457
|
||
|
||
|
||
Printed all double excitations greater than 0.024793
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1488
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.307
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4385745458 11.9342204695
|
||
2 0.4388110623 11.9406564114
|
||
3 0.7979253957 21.7126545141
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.928439862244190
|
||
@@ 4 2 -123.928203345725294
|
||
@@ 4 3 -123.569089012278297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3018 %
|
||
|
||
Double Excitation Contribution : 5.6982 %
|
||
|
||
||T1||/||T2|| : 4.0681
|
||
|
||
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 | 12 | | 0.670313 |
|
||
| 3 2 | 1 1 | 7 | | -0.670313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.076831 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.076831 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.076831 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.076831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.194218
|
||
|
||
Printed all double excitations greater than 0.047742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6567 %
|
||
|
||
Double Excitation Contribution : 6.3433 %
|
||
|
||
||T1||/||T2|| : 3.8425
|
||
|
||
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 | 12 | | 0.668429 |
|
||
| 3 2 | 1 1 | 7 | | 0.668429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.087656 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.080262 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.080262 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.087656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.193553
|
||
|
||
Printed all double excitations greater than 0.050372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8261 %
|
||
|
||
Double Excitation Contribution : 7.1739 %
|
||
|
||
||T1||/||T2|| : 3.5971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 13 | | 0.665653 |
|
||
| 3 2 | 2 1 | 8 | | 0.665653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.081422 |
|
||
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.087999 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.081422 |
|
||
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.087999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.192693
|
||
|
||
Printed all double excitations greater than 0.053568
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2960
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4259622632 11.5910228034
|
||
2 0.4370995339 11.8940833553
|
||
3 0.7983365531 21.7238426764
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.941052144790390
|
||
@@ 4 2 -123.929914874097321
|
||
@@ 4 3 -123.568677854865712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4764 % / 1.3181 %
|
||
|
||
||T1||/||T2|| : 7.3976
|
||
|
||
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 | 12 | | 0.682310 |
|
||
| 3 2 | 1 1 | 7 | | 0.682310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.036822 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.033058 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.033058 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.036822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.198197
|
||
|
||
|
||
Printed all double excitations greater than 0.026792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5003 % / 1.5234 %
|
||
|
||
||T1||/||T2|| : 6.9580
|
||
|
||
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 | 12 | | -0.683341 |
|
||
| 3 2 | 1 1 | 7 | | 0.683341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042893 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035320 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.035320 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.042893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197966
|
||
|
||
|
||
Printed all double excitations greater than 0.028451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6847 % / 1.7705 %
|
||
|
||
||T1||/||T2|| : 6.3031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 13 | | 0.681205 |
|
||
| 3 2 | 2 1 | 8 | | 0.681205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.040614 |
|
||
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.033379 |
|
||
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.043983 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.033379 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.040614 |
|
||
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.043983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.197530
|
||
|
||
|
||
Printed all double excitations greater than 0.031338
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 43
|
||
Number of t2 amplitudes : 1894
|
||
Total number of amplitudes in ccsd : 1937
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.3670144080088704
|
||
Iter. 1: Coupled cluster CCSD energy : -124.3682023296787236
|
||
Iter. 2: Coupled cluster CCSD energy : -124.3764576414085070
|
||
Iter. 3: Coupled cluster CCSD energy : -124.3776876793775443
|
||
Iter. 4: Coupled cluster CCSD energy : -124.3774515449544396
|
||
Iter. 5: Coupled cluster CCSD energy : -124.3774501040142013
|
||
Iter. 6: Coupled cluster CCSD energy : -124.3774159238691368
|
||
Iter. 7: Coupled cluster CCSD energy : -124.3774127512086949
|
||
Iter. 8: Coupled cluster CCSD energy : -124.3774121427988888
|
||
Iter. 9: Coupled cluster CCSD energy : -124.3774122298032410
|
||
Iter. 10: Coupled cluster CCSD energy : -124.3774120719828176
|
||
Iter. 11: Coupled cluster CCSD energy : -124.3774120798805569
|
||
|
||
CCSD energy converged to within 0.10D-07 is -124.377412079881
|
||
Final 2-norm of the CC vector function: 7.49256626D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1083821692
|
||
|
||
Total RSTAR energy: -124.3670144080
|
||
|
||
Total CCSD energy: -124.3774120799
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1937
|
||
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 0.3982936531 10.8381216230
|
||
2 0.4261952907 11.5973638045
|
||
3 0.4786559645 13.0248913549
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.979118426777873
|
||
@@ 1 2 -123.951216789153392
|
||
@@ 1 3 -123.898756115361621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9461 %
|
||
|
||
Double Excitation Contribution : 5.0539 %
|
||
|
||
||T1||/||T2|| : 4.3344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.952277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.055999 |
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.122420 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.063759 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.049946 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.049946 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.049126 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.049126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.194881
|
||
|
||
Printed all double excitations greater than 0.044962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.8557 %
|
||
|
||
Double Excitation Contribution : 30.1443 %
|
||
|
||
||T1||/||T2|| : 1.5223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | -0.568708 |
|
||
| 3 3 | 1 1 | 39 | | 0.568708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.309435 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.177833 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.309435 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.177833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.167159
|
||
|
||
Printed all double excitations greater than 0.109808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.2004 %
|
||
|
||
Double Excitation Contribution : 50.7996 %
|
||
|
||
||T1||/||T2|| : 0.9841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 26 | | -0.189464 |
|
||
| 2 2 | 1 1 | 34 | | -0.465330 |
|
||
| 3 3 | 1 1 | 39 | | 0.465330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.420383 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.238264 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.420383 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.238264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.140286
|
||
|
||
Printed all double excitations greater than 0.142548
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3831
|
||
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 0.3530730830 9.6076073145
|
||
2 0.4140649371 11.2672800905
|
||
3 0.4310426556 11.7292673113
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.024338996923291
|
||
@@ 1 2 -123.963347142811003
|
||
@@ 1 3 -123.946369424322640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1709 % / 0.7569 %
|
||
|
||
||T1||/||T2|| : 10.3339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.968441 |
|
||
| 1 1 | 3 3 | 25 | | -0.208004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.040425 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030073 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021227 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7234 % / 1.0455 %
|
||
|
||
||T1||/||T2|| : 7.4521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.676297 |
|
||
| 3 3 | 1 1 | 39 | | 0.676297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.046468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.198223
|
||
|
||
|
||
Printed all double excitations greater than 0.026599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4609 % / 1.4283 %
|
||
|
||
||T1||/||T2|| : 7.2064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.680306 |
|
||
| 3 3 | 1 1 | 39 | | -0.680306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.056943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.198102
|
||
|
||
|
||
Printed all double excitations greater than 0.027490
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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 0.2472623441 6.7283506462
|
||
2 0.5266611069 14.3311777282
|
||
3 0.5604669687 15.2510820222
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.130149735771170
|
||
@@ 2 2 -123.850750972986049
|
||
@@ 2 3 -123.816945111183500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0984 %
|
||
|
||
Double Excitation Contribution : 4.9016 %
|
||
|
||
||T1||/||T2|| : 4.4047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.951406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096521 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.047561 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.092732 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063882 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060728 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195037
|
||
|
||
Printed all double excitations greater than 0.044279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2311 %
|
||
|
||
Double Excitation Contribution : 11.7689 %
|
||
|
||
||T1||/||T2|| : 2.7381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | -0.261836 |
|
||
| 2 1 | 2 3 | 12 | | 0.879778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.283105 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.069476 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.083143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.187863
|
||
|
||
Printed all double excitations greater than 0.068612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4023 %
|
||
|
||
Double Excitation Contribution : 9.5977 %
|
||
|
||
||T1||/||T2|| : 3.0691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.874615 |
|
||
| 2 1 | 2 3 | 12 | | 0.267839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.063431 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.062467 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.105284 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.071645 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.125534 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.064275 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.065452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
Printed all single excitations greater than 0.190160
|
||
|
||
Printed all double excitations greater than 0.061960
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
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 0.1370486795 3.7292842729
|
||
2 0.5186479010 14.1131273026
|
||
3 0.5321208280 14.4797442967
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.240363400396035
|
||
@@ 2 2 -123.858764178924645
|
||
@@ 2 3 -123.845291251886550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0612 % / 0.4183 %
|
||
|
||
||T1||/||T2|| : 14.4075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.958233 |
|
||
| 2 1 | 2 3 | 12 | | -0.270817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021004 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025881 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.019864 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.014261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199520
|
||
|
||
|
||
Printed all double excitations greater than 0.013848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0026 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1859 % / 0.8115 %
|
||
|
||
||T1||/||T2|| : 9.9630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.391336 |
|
||
| 2 1 | 1 3 | 11 | | 0.241699 |
|
||
| 2 1 | 2 3 | 12 | | 0.874576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.021266 |
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.028437 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.034101 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032030 |
|
||
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.024454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199000
|
||
|
||
|
||
Printed all double excitations greater than 0.019974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4271 % / 1.7383 %
|
||
|
||
||T1||/||T2|| : 6.7217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.867365 |
|
||
| 2 1 | 2 2 | 7 | | -0.224591 |
|
||
| 2 1 | 2 3 | 12 | | -0.392237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.029432 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.030337 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.031696 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.042276 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.032325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.197823
|
||
|
||
|
||
Printed all double excitations greater than 0.029430
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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 0.2472623441 6.7283506462
|
||
2 0.5266611069 14.3311777282
|
||
3 0.5604669687 15.2510820222
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.130149735771170
|
||
@@ 3 2 -123.850750972986049
|
||
@@ 3 3 -123.816945111183500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0984 %
|
||
|
||
Double Excitation Contribution : 4.9016 %
|
||
|
||
||T1||/||T2|| : 4.4047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.951406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096521 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.047561 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.092732 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063882 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060728 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195037
|
||
|
||
Printed all double excitations greater than 0.044279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2311 %
|
||
|
||
Double Excitation Contribution : 11.7689 %
|
||
|
||
||T1||/||T2|| : 2.7381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | -0.261836 |
|
||
| 3 1 | 2 3 | 12 | | 0.879778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.283105 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.069476 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.083143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.187863
|
||
|
||
Printed all double excitations greater than 0.068612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4023 %
|
||
|
||
Double Excitation Contribution : 9.5977 %
|
||
|
||
||T1||/||T2|| : 3.0691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.874615 |
|
||
| 3 1 | 2 3 | 12 | | 0.267839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.063431 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.071645 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.105284 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.064275 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.062467 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.125534 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.065452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
Printed all single excitations greater than 0.190160
|
||
|
||
Printed all double excitations greater than 0.061960
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
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 0.1370486795 3.7292842729
|
||
2 0.5186479010 14.1131273026
|
||
3 0.5321208280 14.4797442967
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.240363400396021
|
||
@@ 3 2 -123.858764178924645
|
||
@@ 3 3 -123.845291251886550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0612 % / 0.4183 %
|
||
|
||
||T1||/||T2|| : 14.4075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.958233 |
|
||
| 3 1 | 2 3 | 12 | | -0.270817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021004 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025881 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.019864 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.014261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199520
|
||
|
||
|
||
Printed all double excitations greater than 0.013848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0026 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1859 % / 0.8115 %
|
||
|
||
||T1||/||T2|| : 9.9630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.391336 |
|
||
| 3 1 | 1 3 | 11 | | 0.241699 |
|
||
| 3 1 | 2 3 | 12 | | 0.874576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.021266 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.028437 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.034101 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032030 |
|
||
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.024454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199000
|
||
|
||
|
||
Printed all double excitations greater than 0.019974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4271 % / 1.7383 %
|
||
|
||
||T1||/||T2|| : 6.7217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.867365 |
|
||
| 3 1 | 2 2 | 7 | | -0.224591 |
|
||
| 3 1 | 2 3 | 12 | | -0.392237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.029432 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.031696 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.042276 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.030337 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.032325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.197823
|
||
|
||
|
||
Printed all double excitations greater than 0.029430
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1488
|
||
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 0.4261954296 11.5973675840
|
||
2 0.4451948447 12.1143679669
|
||
3 0.4786558290 13.0248876674
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.951216650258189
|
||
@@ 4 2 -123.932217235201435
|
||
@@ 4 3 -123.898756250876843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.2063 %
|
||
|
||
Double Excitation Contribution : 41.7937 %
|
||
|
||
||T1||/||T2|| : 1.1801
|
||
|
||
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 | 12 | | 0.519126 |
|
||
| 3 2 | 1 1 | 7 | | 0.519126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.564918 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.162330 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.162330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.152586
|
||
|
||
Printed all double excitations greater than 0.129296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0172 %
|
||
|
||
Double Excitation Contribution : 5.9828 %
|
||
|
||
||T1||/||T2|| : 3.9642
|
||
|
||
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 | 12 | | 0.667772 |
|
||
| 3 2 | 1 1 | 7 | | -0.667772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.065384 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.065384 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.065384 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.065384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.193925
|
||
|
||
Printed all double excitations greater than 0.048920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.1986 %
|
||
|
||
Double Excitation Contribution : 63.8014 %
|
||
|
||
||T1||/||T2|| : 0.7532
|
||
|
||
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 | 12 | | 0.399138 |
|
||
| 3 2 | 1 1 | 7 | | 0.399138 |
|
||
| 4 1 | 1 3 | 5 | | -0.162516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.721176 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.204374 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.204374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.120331
|
||
|
||
Printed all double excitations greater than 0.159752
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2960
|
||
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 0.4150541235 11.2941972219
|
||
2 0.4310408774 11.7292189247
|
||
3 0.4649713833 12.6525149571
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.962357956400467
|
||
@@ 4 2 -123.946371202496948
|
||
@@ 4 3 -123.912440696600854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.4660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7241 % / 26.8100 %
|
||
|
||
||T1||/||T2|| : 1.6223
|
||
|
||
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 | 12 | | -0.586346 |
|
||
| 3 2 | 1 1 | 7 | | 0.586346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.462434 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.137853 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.137853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.170254
|
||
|
||
|
||
Printed all double excitations greater than 0.104946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4609 % / 1.4284 %
|
||
|
||
||T1||/||T2|| : 7.2061
|
||
|
||
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 | 12 | | 0.680309 |
|
||
| 3 2 | 1 1 | 7 | | 0.680309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.031507 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.031507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.198102
|
||
|
||
|
||
Printed all double excitations greater than 0.027491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.6542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5398 % / 17.8060 %
|
||
|
||
||T1||/||T2|| : 2.1097
|
||
|
||
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 | 12 | | -0.622214 |
|
||
| 3 2 | 1 1 | 7 | | 0.622214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.368881 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.109514 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.109514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.180725
|
||
|
||
|
||
Printed all double excitations greater than 0.085664
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 43
|
||
Number of t2 amplitudes : 1894
|
||
Total number of amplitudes in ccsd : 1937
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.3774120798805569
|
||
Iter. 1: Coupled cluster CC3 energy : -124.3843945841837524
|
||
Iter. 2: Coupled cluster CC3 energy : -124.3839735031073133
|
||
Iter. 3: Coupled cluster CC3 energy : -124.3844335900090812
|
||
Iter. 4: Coupled cluster CC3 energy : -124.3845195294698414
|
||
Iter. 5: Coupled cluster CC3 energy : -124.3845207423341890
|
||
Iter. 6: Coupled cluster CC3 energy : -124.3845193911239591
|
||
Iter. 7: Coupled cluster CC3 energy : -124.3845196012925527
|
||
Iter. 8: Coupled cluster CC3 energy : -124.3845195248573958
|
||
Iter. 9: Coupled cluster CC3 energy : -124.3845195281277114
|
||
|
||
CC3 energy converged to within 0.10D-07 is -124.384519528128
|
||
Final 2-norm of the CC vector function: 8.08655900D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1083821692
|
||
|
||
Total RSTAR energy: -124.3774120799
|
||
|
||
Total CC3 energy: -124.3845195281
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1937
|
||
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= 0.478656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3905434309 10.6272273494
|
||
2 0.4119493917 11.2097131725
|
||
3 0.4618768660 12.5683088578
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.993976097210350
|
||
@@ 1 2 -123.972570136430491
|
||
@@ 1 3 -123.922642662149855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7480 %
|
||
|
||
Double Excitation Contribution : 6.2520 %
|
||
|
||
||T1||/||T2|| : 3.8723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.948613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060362 |
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.125027 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.064381 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063669 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063669 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.062064 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.062064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.193647
|
||
|
||
Printed all double excitations greater than 0.050008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.9109 %
|
||
|
||
Double Excitation Contribution : 53.0891 %
|
||
|
||
||T1||/||T2|| : 0.9400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 26 | | 0.169165 |
|
||
| 2 2 | 1 1 | 34 | | -0.456680 |
|
||
| 3 3 | 1 1 | 39 | | 0.456680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.428874 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.237758 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.428874 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.237758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.136983
|
||
|
||
Printed all double excitations greater than 0.145725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.7255 %
|
||
|
||
Double Excitation Contribution : 30.2745 %
|
||
|
||
||T1||/||T2|| : 1.5176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | -0.568161 |
|
||
| 3 3 | 1 1 | 39 | | 0.568161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.297280 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.161695 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.297280 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.161695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
Printed all single excitations greater than 0.167004
|
||
|
||
Printed all double excitations greater than 0.110045
|
||
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= 0.461877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390625 10.629446
|
||
2 0.412090 11.213545
|
||
3 0.461965 12.570709
|
||
|
||
Converged root to diff. -0.000088 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.922554469869780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7532 %
|
||
|
||
Double Excitation Contribution : 6.2468 %
|
||
|
||
||T1||/||T2|| : 3.8740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.948620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060347 |
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.125009 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.064382 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063612 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063612 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.062047 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.062047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.193652
|
||
|
||
Printed all double excitations greater than 0.049987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.0509 %
|
||
|
||
Double Excitation Contribution : 52.9491 %
|
||
|
||
||T1||/||T2|| : 0.9427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 26 | | 0.169010 |
|
||
| 2 2 | 1 1 | 34 | | -0.457433 |
|
||
| 3 3 | 1 1 | 39 | | 0.457433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.428232 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.237488 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.428232 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.237488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.137187
|
||
|
||
Printed all double excitations greater than 0.145532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.6376 %
|
||
|
||
Double Excitation Contribution : 30.3624 %
|
||
|
||
||T1||/||T2|| : 1.5144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | -0.567765 |
|
||
| 3 3 | 1 1 | 39 | | 0.567765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.297981 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.162151 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.297981 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.162151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9354
|
||
|
||
Printed all single excitations greater than 0.166898
|
||
|
||
Printed all double excitations greater than 0.110204
|
||
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= 0.412090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390874 10.636236
|
||
2 0.412484 11.224260
|
||
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= 0.412484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390873 10.636194
|
||
2 0.412482 11.224209
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -123.972037415078603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7794 %
|
||
|
||
Double Excitation Contribution : 6.2206 %
|
||
|
||
||T1||/||T2|| : 3.8827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.948721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060284 |
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.124992 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.064395 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063213 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063213 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.061916 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.061916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.193679
|
||
|
||
Printed all double excitations greater than 0.049882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.4481 %
|
||
|
||
Double Excitation Contribution : 52.5519 %
|
||
|
||
||T1||/||T2|| : 0.9502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 26 | | 0.168579 |
|
||
| 2 2 | 1 1 | 34 | | -0.459572 |
|
||
| 3 3 | 1 1 | 39 | | 0.459572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.426441 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.236699 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.426441 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.236699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.137765
|
||
|
||
Printed all double excitations greater than 0.144985
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.390873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390973 10.638919
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.390973
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390973 10.638908
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -123.993546824487950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7885 %
|
||
|
||
Double Excitation Contribution : 6.2115 %
|
||
|
||
||T1||/||T2|| : 3.8858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.948757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060257 |
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.124970 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.064406 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063102 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063102 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.061861 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.061861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.193689
|
||
|
||
Printed all double excitations greater than 0.049846
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3831
|
||
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= 0.431043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3461019614 9.4179134463
|
||
2 0.4154470385 11.3048889842
|
||
3 0.4310293730 11.7289058745
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.038417566771486
|
||
@@ 1 2 -123.969072489602979
|
||
@@ 1 3 -123.953490155126460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2244 % / 0.9439 %
|
||
|
||
||T1||/||T2|| : 9.1978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.969341 |
|
||
| 1 1 | 3 3 | 25 | | -0.203714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.041178 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030670 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027462 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027462 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024272 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4177 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2218 % / 1.3605 %
|
||
|
||
||T1||/||T2|| : 6.1421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.673127 |
|
||
| 3 3 | 1 1 | 39 | | 0.673127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.034771 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.034771 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.069951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
|
||
Printed all single excitations greater than 0.197401
|
||
|
||
|
||
Printed all double excitations greater than 0.032139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6389 % / 2.1603 %
|
||
|
||
||T1||/||T2|| : 5.8928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.676083 |
|
||
| 3 3 | 1 1 | 39 | | -0.676083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.033950 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.033950 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.081813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.197181
|
||
|
||
|
||
Printed all double excitations greater than 0.033461
|
||
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= 0.431029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346102 9.417915
|
||
2 0.415447 11.304887
|
||
3 0.431029 11.728904
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.953490211138316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2244 % / 0.9439 %
|
||
|
||
||T1||/||T2|| : 9.1978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.969341 |
|
||
| 1 1 | 3 3 | 25 | | -0.203714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.041178 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030670 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027462 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027462 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024272 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4177 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2218 % / 1.3605 %
|
||
|
||
||T1||/||T2|| : 6.1421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.673127 |
|
||
| 3 3 | 1 1 | 39 | | 0.673127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.034771 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.034771 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.069951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
|
||
Printed all single excitations greater than 0.197401
|
||
|
||
|
||
Printed all double excitations greater than 0.032139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6389 % / 2.1603 %
|
||
|
||
||T1||/||T2|| : 5.8928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.676083 |
|
||
| 3 3 | 1 1 | 39 | | -0.676083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.033950 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.033950 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.081813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.197181
|
||
|
||
|
||
Printed all double excitations greater than 0.033461
|
||
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= 0.415447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346153 9.419291
|
||
2 0.415450 11.304980
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -123.969069137155245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2244 % / 0.9438 %
|
||
|
||
||T1||/||T2|| : 9.1979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.969337 |
|
||
| 1 1 | 3 3 | 25 | | -0.203714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.041177 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030670 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027459 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027459 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024271 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4244 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2170 % / 1.3586 %
|
||
|
||
||T1||/||T2|| : 6.1503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.673146 |
|
||
| 3 3 | 1 1 | 39 | | 0.673146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.034713 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.034713 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.069735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
|
||
Printed all single excitations greater than 0.197408
|
||
|
||
|
||
Printed all double excitations greater than 0.032097
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.346153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346467 9.427836
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.346467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346466 9.427810
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -124.038053870021159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8405 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2220 % / 0.9375 %
|
||
|
||
||T1||/||T2|| : 9.2327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.969339 |
|
||
| 1 1 | 3 3 | 25 | | -0.203872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.041154 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030661 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027242 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027242 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024136 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021536
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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= 0.560467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2443564727 6.6492778621
|
||
2 0.5214480599 14.1893235030
|
||
3 0.5514712508 15.0062960869
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.140163055454749
|
||
@@ 2 2 -123.863071468244868
|
||
@@ 2 3 -123.833048277303789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5095 %
|
||
|
||
Double Excitation Contribution : 5.4905 %
|
||
|
||
||T1||/||T2|| : 4.1489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.950411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103531 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050131 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096150 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063891 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060664 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194432
|
||
|
||
Printed all double excitations greater than 0.046863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1725 %
|
||
|
||
Double Excitation Contribution : 15.8275 %
|
||
|
||
||T1||/||T2|| : 2.3061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | -0.339862 |
|
||
| 2 1 | 2 3 | 12 | | 0.831116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.281999 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.152578 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.082109 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.183491
|
||
|
||
Printed all double excitations greater than 0.079568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1382 %
|
||
|
||
Double Excitation Contribution : 19.8618 %
|
||
|
||
||T1||/||T2|| : 2.0087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.774624 |
|
||
| 2 1 | 2 3 | 12 | | 0.385510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.118682 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.114943 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.089234 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.238428 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.129384 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.134836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.179040
|
||
|
||
Printed all double excitations greater than 0.089133
|
||
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= 0.551471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244381 6.649940
|
||
2 0.521484 14.190290
|
||
3 0.551530 15.007897
|
||
|
||
Converged root to diff. -0.000059 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.832989442593671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5108 %
|
||
|
||
Double Excitation Contribution : 5.4892 %
|
||
|
||
||T1||/||T2|| : 4.1494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.950410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103529 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050130 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096153 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063893 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060664 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194433
|
||
|
||
Printed all double excitations greater than 0.046858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1981 %
|
||
|
||
Double Excitation Contribution : 15.8019 %
|
||
|
||
||T1||/||T2|| : 2.3083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | -0.339350 |
|
||
| 2 1 | 2 3 | 12 | | 0.831461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.282093 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.152080 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.081798 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.183519
|
||
|
||
Printed all double excitations greater than 0.079503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1923 %
|
||
|
||
Double Excitation Contribution : 19.8077 %
|
||
|
||
||T1||/||T2|| : 2.0121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.775323 |
|
||
| 2 1 | 2 3 | 12 | | 0.384729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.118606 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.114629 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.089183 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.237972 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.129054 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.134606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.179100
|
||
|
||
Printed all double excitations greater than 0.089012
|
||
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= 0.521484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244467 6.652277
|
||
2 0.521596 14.193362
|
||
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= 0.521596
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244466 6.652269
|
||
2 0.521596 14.193352
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.862923441163701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5194 %
|
||
|
||
Double Excitation Contribution : 5.4806 %
|
||
|
||
||T1||/||T2|| : 4.1528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.950429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103448 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050091 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096123 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063888 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060661 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194442
|
||
|
||
Printed all double excitations greater than 0.046821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.2996 %
|
||
|
||
Double Excitation Contribution : 15.7004 %
|
||
|
||
||T1||/||T2|| : 2.3172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | -0.338332 |
|
||
| 2 1 | 2 3 | 12 | | 0.832418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.282336 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.150351 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.080787 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.183630
|
||
|
||
Printed all double excitations greater than 0.079247
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244466
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245152 6.670925
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.245152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245151 6.670888
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.139368894605056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5822 %
|
||
|
||
Double Excitation Contribution : 5.4178 %
|
||
|
||
||T1||/||T2|| : 4.1782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.950550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.102810 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.049932 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.095927 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063885 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060615 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194507
|
||
|
||
Printed all double excitations greater than 0.046553
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
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= 0.532121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1363700020 3.7108165202
|
||
2 0.5160637211 14.0428081924
|
||
3 0.5215193028 14.1912621212
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.248149526088341
|
||
@@ 2 2 -123.868455807002817
|
||
@@ 2 3 -123.863000225333806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4255 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0761 % / 0.4984 %
|
||
|
||
||T1||/||T2|| : 13.1551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.959591 |
|
||
| 2 1 | 2 3 | 12 | | -0.264666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023567 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026804 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021077 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016499 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199425
|
||
|
||
|
||
Printed all double excitations greater than 0.015160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2652 % / 1.2464 %
|
||
|
||
||T1||/||T2|| : 8.0718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.345651 |
|
||
| 2 1 | 1 3 | 11 | | 0.242427 |
|
||
| 2 1 | 2 3 | 12 | | 0.891549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.025277 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.027472 |
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.040500 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037467 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032764 |
|
||
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025482 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.031883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198483
|
||
|
||
|
||
Printed all double excitations greater than 0.024590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.3065 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0519 % / 9.6416 %
|
||
|
||
||T1||/||T2|| : 2.6226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.850046 |
|
||
| 2 1 | 2 2 | 7 | | -0.221491 |
|
||
| 2 1 | 2 3 | 12 | | -0.306141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.146468 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.162964 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.204541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.186876
|
||
|
||
|
||
Printed all double excitations greater than 0.071256
|
||
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= 0.521519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136386 3.711247
|
||
2 0.516076 14.043135
|
||
3 0.521668 14.195303
|
||
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= 0.521668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136386 3.711242
|
||
2 0.516076 14.043132
|
||
3 0.521668 14.195301
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.862851817135279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0761 % / 0.4982 %
|
||
|
||
||T1||/||T2|| : 13.1576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.959585 |
|
||
| 2 1 | 2 3 | 12 | | -0.264691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023569 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026805 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021080 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016481 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199425
|
||
|
||
|
||
Printed all double excitations greater than 0.015157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2633 % / 1.2397 %
|
||
|
||
||T1||/||T2|| : 8.0954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.344666 |
|
||
| 2 1 | 1 3 | 11 | | 0.242445 |
|
||
| 2 1 | 2 3 | 12 | | 0.892005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.025217 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.027318 |
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.040484 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037517 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032778 |
|
||
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025496 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.031293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198491
|
||
|
||
|
||
Printed all double excitations greater than 0.024519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5607 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9864 % / 9.4529 %
|
||
|
||
||T1||/||T2|| : 2.6531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.850924 |
|
||
| 2 1 | 2 2 | 7 | | -0.221711 |
|
||
| 2 1 | 2 3 | 12 | | -0.307537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.144510 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.161268 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.201888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.187148
|
||
|
||
|
||
Printed all double excitations greater than 0.070539
|
||
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= 0.516076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136392 3.711424
|
||
2 0.516079 14.043220
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.868440681219951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0761 % / 0.4982 %
|
||
|
||
||T1||/||T2|| : 13.1577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.959583 |
|
||
| 2 1 | 2 3 | 12 | | -0.264699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023569 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026805 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021080 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016481 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199425
|
||
|
||
|
||
Printed all double excitations greater than 0.015157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2633 % / 1.2397 %
|
||
|
||
||T1||/||T2|| : 8.0954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.344666 |
|
||
| 2 1 | 1 3 | 11 | | 0.242454 |
|
||
| 2 1 | 2 3 | 12 | | 0.892002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.025217 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.027318 |
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.040484 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037517 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032778 |
|
||
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025496 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.031293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198491
|
||
|
||
|
||
Printed all double excitations greater than 0.024519
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136938 3.726285
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136938 3.726272
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.247581552147267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0740 % / 0.4876 %
|
||
|
||
||T1||/||T2|| : 13.3061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.959372 |
|
||
| 2 1 | 2 3 | 12 | | -0.265629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023361 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026720 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020986 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.015880 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199438
|
||
|
||
|
||
Printed all double excitations greater than 0.014988
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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= 0.560467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2443564727 6.6492778621
|
||
2 0.5214480599 14.1893235030
|
||
3 0.5514712508 15.0062960869
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.140163055454749
|
||
@@ 3 2 -123.863071468244868
|
||
@@ 3 3 -123.833048277303789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5095 %
|
||
|
||
Double Excitation Contribution : 5.4905 %
|
||
|
||
||T1||/||T2|| : 4.1489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.950411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103531 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050131 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096150 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063891 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060664 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194432
|
||
|
||
Printed all double excitations greater than 0.046863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1725 %
|
||
|
||
Double Excitation Contribution : 15.8275 %
|
||
|
||
||T1||/||T2|| : 2.3061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | -0.339862 |
|
||
| 3 1 | 2 3 | 12 | | 0.831116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.281999 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082109 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.152578 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.183491
|
||
|
||
Printed all double excitations greater than 0.079568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1382 %
|
||
|
||
Double Excitation Contribution : 19.8618 %
|
||
|
||
||T1||/||T2|| : 2.0087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.774624 |
|
||
| 3 1 | 2 3 | 12 | | 0.385510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.089234 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.118682 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.114943 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.129384 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.238428 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.134836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.179040
|
||
|
||
Printed all double excitations greater than 0.089133
|
||
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= 0.551471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244381 6.649940
|
||
2 0.521484 14.190290
|
||
3 0.551530 15.007897
|
||
|
||
Converged root to diff. -0.000059 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.832989442593686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5108 %
|
||
|
||
Double Excitation Contribution : 5.4892 %
|
||
|
||
||T1||/||T2|| : 4.1494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.950410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103529 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050130 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096153 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063893 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060664 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194433
|
||
|
||
Printed all double excitations greater than 0.046858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1981 %
|
||
|
||
Double Excitation Contribution : 15.8019 %
|
||
|
||
||T1||/||T2|| : 2.3083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | -0.339350 |
|
||
| 3 1 | 2 3 | 12 | | 0.831461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.282093 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.081798 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.152080 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.183519
|
||
|
||
Printed all double excitations greater than 0.079503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1923 %
|
||
|
||
Double Excitation Contribution : 19.8077 %
|
||
|
||
||T1||/||T2|| : 2.0121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.775323 |
|
||
| 3 1 | 2 3 | 12 | | 0.384729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.089183 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.118606 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.114629 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.129054 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.237972 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.134606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.179100
|
||
|
||
Printed all double excitations greater than 0.089012
|
||
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= 0.521484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244467 6.652277
|
||
2 0.521596 14.193362
|
||
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= 0.521596
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244466 6.652269
|
||
2 0.521596 14.193352
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.862923441163716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5194 %
|
||
|
||
Double Excitation Contribution : 5.4806 %
|
||
|
||
||T1||/||T2|| : 4.1528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.950429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103448 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050091 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096123 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063888 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060661 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194442
|
||
|
||
Printed all double excitations greater than 0.046821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.2996 %
|
||
|
||
Double Excitation Contribution : 15.7004 %
|
||
|
||
||T1||/||T2|| : 2.3172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | -0.338332 |
|
||
| 3 1 | 2 3 | 12 | | 0.832418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.282336 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.080787 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.150351 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.183630
|
||
|
||
Printed all double excitations greater than 0.079247
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244466
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245152 6.670925
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.245152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245151 6.670888
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.139368894605056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5822 %
|
||
|
||
Double Excitation Contribution : 5.4178 %
|
||
|
||
||T1||/||T2|| : 4.1782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.950550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.102810 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.049932 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.095927 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063885 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060615 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194507
|
||
|
||
Printed all double excitations greater than 0.046553
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
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= 0.532121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1363700020 3.7108165202
|
||
2 0.5160637211 14.0428081924
|
||
3 0.5215193028 14.1912621212
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.248149526088341
|
||
@@ 3 2 -123.868455807002832
|
||
@@ 3 3 -123.863000225333806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4255 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0761 % / 0.4984 %
|
||
|
||
||T1||/||T2|| : 13.1551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.959591 |
|
||
| 3 1 | 2 3 | 12 | | -0.264666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023567 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026804 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021077 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016499 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199425
|
||
|
||
|
||
Printed all double excitations greater than 0.015160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2652 % / 1.2464 %
|
||
|
||
||T1||/||T2|| : 8.0718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.345651 |
|
||
| 3 1 | 1 3 | 11 | | 0.242427 |
|
||
| 3 1 | 2 3 | 12 | | 0.891549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.025277 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.027472 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.040500 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037467 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032764 |
|
||
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025482 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.031883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198483
|
||
|
||
|
||
Printed all double excitations greater than 0.024590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.3065 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0519 % / 9.6416 %
|
||
|
||
||T1||/||T2|| : 2.6226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.850046 |
|
||
| 3 1 | 2 2 | 7 | | -0.221491 |
|
||
| 3 1 | 2 3 | 12 | | -0.306141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.162964 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.146468 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.204541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.186876
|
||
|
||
|
||
Printed all double excitations greater than 0.071256
|
||
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= 0.521519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136386 3.711247
|
||
2 0.516076 14.043135
|
||
3 0.521668 14.195303
|
||
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= 0.521668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136386 3.711242
|
||
2 0.516076 14.043132
|
||
3 0.521668 14.195301
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.862851817135279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0761 % / 0.4982 %
|
||
|
||
||T1||/||T2|| : 13.1576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.959585 |
|
||
| 3 1 | 2 3 | 12 | | -0.264691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023569 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026805 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021080 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016481 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199425
|
||
|
||
|
||
Printed all double excitations greater than 0.015157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2633 % / 1.2397 %
|
||
|
||
||T1||/||T2|| : 8.0954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.344666 |
|
||
| 3 1 | 1 3 | 11 | | 0.242445 |
|
||
| 3 1 | 2 3 | 12 | | 0.892005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.025217 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.027318 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.040484 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037517 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032778 |
|
||
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025496 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.031293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198491
|
||
|
||
|
||
Printed all double excitations greater than 0.024519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5607 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9864 % / 9.4529 %
|
||
|
||
||T1||/||T2|| : 2.6531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.850924 |
|
||
| 3 1 | 2 2 | 7 | | -0.221711 |
|
||
| 3 1 | 2 3 | 12 | | -0.307537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.161268 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.144510 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.201888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.187148
|
||
|
||
|
||
Printed all double excitations greater than 0.070539
|
||
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= 0.516076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136392 3.711424
|
||
2 0.516079 14.043220
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.868440681219965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0761 % / 0.4982 %
|
||
|
||
||T1||/||T2|| : 13.1577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.959583 |
|
||
| 3 1 | 2 3 | 12 | | -0.264699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023569 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026805 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021080 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016481 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199425
|
||
|
||
|
||
Printed all double excitations greater than 0.015157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2633 % / 1.2397 %
|
||
|
||
||T1||/||T2|| : 8.0954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.344666 |
|
||
| 3 1 | 1 3 | 11 | | 0.242454 |
|
||
| 3 1 | 2 3 | 12 | | 0.892002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.025217 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.027318 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.040484 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037517 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032778 |
|
||
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025496 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.031293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198491
|
||
|
||
|
||
Printed all double excitations greater than 0.024519
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136938 3.726285
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136938 3.726272
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.247581552147281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0740 % / 0.4876 %
|
||
|
||
||T1||/||T2|| : 13.3061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.959372 |
|
||
| 3 1 | 2 3 | 12 | | -0.265629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023361 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026720 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020986 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.015880 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199438
|
||
|
||
|
||
Printed all double excitations greater than 0.014988
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1488
|
||
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= 0.478656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4119503024 11.2097379532
|
||
2 0.4434027663 12.0656030324
|
||
3 0.4618773595 12.5683222860
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.972569225757482
|
||
@@ 4 2 -123.941116761870475
|
||
@@ 4 3 -123.922642168672169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0360 %
|
||
|
||
Double Excitation Contribution : 65.9640 %
|
||
|
||
||T1||/||T2|| : 0.7183
|
||
|
||
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 | 12 | | 0.388996 |
|
||
| 3 2 | 1 1 | 7 | | 0.388996 |
|
||
| 4 1 | 1 3 | 5 | | 0.144090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.730607 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.202514 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.202514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.116681
|
||
|
||
Printed all double excitations greater than 0.162436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0296 %
|
||
|
||
Double Excitation Contribution : 8.9704 %
|
||
|
||
||T1||/||T2|| : 3.1856
|
||
|
||
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 | 12 | | 0.655890 |
|
||
| 3 2 | 1 1 | 7 | | -0.655890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.090432 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.064308 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.090432 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.090432 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.064308 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.090432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.190819
|
||
|
||
Printed all double excitations greater than 0.059901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.5330 %
|
||
|
||
Double Excitation Contribution : 41.4670 %
|
||
|
||
||T1||/||T2|| : 1.1881
|
||
|
||
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 | 12 | | 0.520566 |
|
||
| 3 2 | 1 1 | 7 | | 0.520566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.544762 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.148152 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.148152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9395
|
||
|
||
Printed all single excitations greater than 0.153014
|
||
|
||
Printed all double excitations greater than 0.128790
|
||
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= 0.461877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412088 11.213492
|
||
2 0.443436 12.066512
|
||
3 0.461962 12.570628
|
||
|
||
Converged root to diff. -0.000085 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.922557431178987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.1624 %
|
||
|
||
Double Excitation Contribution : 65.8376 %
|
||
|
||
||T1||/||T2|| : 0.7203
|
||
|
||
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 | 12 | | 0.389777 |
|
||
| 3 2 | 1 1 | 7 | | 0.389777 |
|
||
| 4 1 | 1 3 | 5 | | 0.144020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.729826 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.202372 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.202372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.116897
|
||
|
||
Printed all double excitations greater than 0.162281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0552 %
|
||
|
||
Double Excitation Contribution : 8.9448 %
|
||
|
||
||T1||/||T2|| : 3.1906
|
||
|
||
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 | 12 | | 0.655988 |
|
||
| 3 2 | 1 1 | 7 | | -0.655988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.090208 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.064215 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.090208 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.090208 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.064215 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.090208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.190846
|
||
|
||
Printed all double excitations greater than 0.059816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.4269 %
|
||
|
||
Double Excitation Contribution : 41.5731 %
|
||
|
||
||T1||/||T2|| : 1.1855
|
||
|
||
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 | 12 | | 0.520061 |
|
||
| 3 2 | 1 1 | 7 | | 0.520061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.545833 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.148512 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.148512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9397
|
||
|
||
Printed all single excitations greater than 0.152875
|
||
|
||
Printed all double excitations greater than 0.128954
|
||
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= 0.443436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412237 11.217541
|
||
2 0.443474 12.067535
|
||
|
||
Converged root to diff. -0.000038 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -123.941045762070203
|
||
|
||
|
||
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 : 34.2857 %
|
||
|
||
Double Excitation Contribution : 65.7143 %
|
||
|
||
||T1||/||T2|| : 0.7223
|
||
|
||
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 | 12 | | 0.390541 |
|
||
| 3 2 | 1 1 | 7 | | 0.390541 |
|
||
| 4 1 | 1 3 | 5 | | 0.143963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.729086 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.202229 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.202229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.117108
|
||
|
||
Printed all double excitations greater than 0.162129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0840 %
|
||
|
||
Double Excitation Contribution : 8.9160 %
|
||
|
||
||T1||/||T2|| : 3.1962
|
||
|
||
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 | 12 | | 0.656100 |
|
||
| 3 2 | 1 1 | 7 | | -0.656100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.089967 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.064084 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.089967 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.089967 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.064084 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.089967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.190876
|
||
|
||
Printed all double excitations greater than 0.059719
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412484 11.224262
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412482 11.224211
|
||
|
||
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 -123.972037334215159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.5279 %
|
||
|
||
Double Excitation Contribution : 65.4721 %
|
||
|
||
||T1||/||T2|| : 0.7262
|
||
|
||
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 | 12 | | 0.392038 |
|
||
| 3 2 | 1 1 | 7 | | 0.392038 |
|
||
| 4 1 | 1 3 | 5 | | 0.143811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.727601 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.201928 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.201928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.117521
|
||
|
||
Printed all double excitations greater than 0.161830
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2960
|
||
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= 0.464971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3928967733 10.6912650543
|
||
2 0.4309883733 11.7277902167
|
||
3 0.4524134233 12.3107954829
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.991622754784146
|
||
@@ 4 2 -123.953531154799180
|
||
@@ 4 3 -123.932106104838795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.8961 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5427 % / 55.5611 %
|
||
|
||
||T1||/||T2|| : 0.8667
|
||
|
||
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 | 12 | | -0.450758 |
|
||
| 3 2 | 1 1 | 7 | | 0.450758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.674115 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.195880 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.195880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.130990
|
||
|
||
|
||
Printed all double excitations greater than 0.151134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6417 % / 2.1741 %
|
||
|
||
||T1||/||T2|| : 5.8749
|
||
|
||
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 | 12 | | 0.676010 |
|
||
| 3 2 | 1 1 | 7 | | 0.676010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.044435 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.034062 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.037845 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.037845 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.034062 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.044435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.197164
|
||
|
||
|
||
Printed all double excitations greater than 0.033561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7164 % / 7.5384 %
|
||
|
||
||T1||/||T2|| : 3.3338
|
||
|
||
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 | 12 | | -0.658371 |
|
||
| 3 2 | 1 1 | 7 | | 0.658371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.201069 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.057999 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.057999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.191567
|
||
|
||
|
||
Printed all double excitations greater than 0.057462
|
||
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= 0.452413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393033 10.694972
|
||
2 0.431006 11.728258
|
||
3 0.452463 12.312152
|
||
|
||
Converged root to diff. -0.000050 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.932056244146892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.0209 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5378 % / 55.4412 %
|
||
|
||
||T1||/||T2|| : 0.8689
|
||
|
||
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 | 12 | | -0.451414 |
|
||
| 3 2 | 1 1 | 7 | | 0.451414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.673372 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.195710 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.195710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.131181
|
||
|
||
|
||
Printed all double excitations greater than 0.150969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6406 % / 2.1699 %
|
||
|
||
||T1||/||T2|| : 5.8805
|
||
|
||
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 | 12 | | 0.676030 |
|
||
| 3 2 | 1 1 | 7 | | 0.676030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.044356 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.034031 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.037773 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.037773 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.034031 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.044356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.197169
|
||
|
||
|
||
Printed all double excitations greater than 0.033529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7293 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7156 % / 7.5552 %
|
||
|
||
||T1||/||T2|| : 3.3303
|
||
|
||
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 | 12 | | -0.658316 |
|
||
| 3 2 | 1 1 | 7 | | 0.658316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.201516 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.058146 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.058146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.191551
|
||
|
||
|
||
Printed all double excitations greater than 0.057518
|
||
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= 0.431006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393262 10.701210
|
||
2 0.431022 11.728699
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -123.953497760417733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.2255 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5282 % / 55.2463 %
|
||
|
||
||T1||/||T2|| : 0.8726
|
||
|
||
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 | 12 | | -0.452486 |
|
||
| 3 2 | 1 1 | 7 | | 0.452486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.672189 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.195419 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.195419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.131492
|
||
|
||
|
||
Printed all double excitations greater than 0.150698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6388 % / 2.1610 %
|
||
|
||
||T1||/||T2|| : 5.8921
|
||
|
||
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 | 12 | | 0.676077 |
|
||
| 3 2 | 1 1 | 7 | | 0.676077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.044193 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.033950 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.037611 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.037611 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.033950 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.044193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.197180
|
||
|
||
|
||
Printed all double excitations greater than 0.033465
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.393262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393656 10.711934
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.393656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.393654 10.711884
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -123.990865037243864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.5842 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5128 % / 54.9029 %
|
||
|
||
||T1||/||T2|| : 0.8790
|
||
|
||
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 | 12 | | -0.454360 |
|
||
| 3 2 | 1 1 | 7 | | 0.454360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.670084 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.194907 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.194907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.132037
|
||
|
||
|
||
Printed all double excitations greater than 0.150221
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -124.1083821692
|
||
Total MP2 energy: -124.3618825935
|
||
Total CC2 energy: -124.3670144080
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3946238 | 10.73826 | 86609.910 | 97.32 |
|
||
| ^1A1 | 2 | 0.4388098 | 11.94062 | 96307.625 | 95.13 |
|
||
| ^1A1 | 3 | 0.4920914 | 13.39049 | 108001.576 | 93.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3460882 | 9.41754 | 75957.579 | 99.49 |
|
||
| ^3A1 | 2 | 0.4110277 | 11.18463 | 90210.161 | 98.37 |
|
||
| ^3A1 | 3 | 0.4259578 | 11.59090 | 93486.937 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2468395 | 6.71684 | 54175.012 | 97.52 |
|
||
| ^1B1 | 2 | 0.5360947 | 14.58788 | 117659.192 | 96.28 |
|
||
| ^1B1 | 3 | 0.5546373 | 15.09245 | 121728.806 | 94.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1290063 | 3.51044 | 28313.617 | 99.73 |
|
||
| ^3B1 | 2 | 0.5113785 | 13.91532 | 112234.599 | 99.27 |
|
||
| ^3B1 | 3 | 0.5263022 | 14.32141 | 115509.981 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2468395 | 6.71684 | 54175.012 | 97.52 |
|
||
| ^1B2 | 2 | 0.5360947 | 14.58788 | 117659.192 | 96.28 |
|
||
| ^1B2 | 3 | 0.5546373 | 15.09245 | 121728.806 | 94.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1290063 | 3.51044 | 28313.617 | 99.73 |
|
||
| ^3B2 | 2 | 0.5113785 | 13.91532 | 112234.599 | 99.27 |
|
||
| ^3B2 | 3 | 0.5263022 | 14.32141 | 115509.981 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4385745 | 11.93422 | 96255.986 | 94.30 |
|
||
| ^1A2 | 2 | 0.4388111 | 11.94066 | 96307.895 | 93.66 |
|
||
| ^1A2 | 3 | 0.7979254 | 21.71265 | 175124.380 | 92.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4259623 | 11.59102 | 93487.910 | 98.21 |
|
||
| ^3A2 | 2 | 0.4370995 | 11.89408 | 95932.258 | 97.98 |
|
||
| ^3A2 | 3 | 0.7983366 | 21.72384 | 175214.619 | 97.54 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.9723906167
|
||
2 ^1A1 -123.9282045753
|
||
3 ^1A1 -123.8749230155
|
||
1 ^3A1 -124.0209262117
|
||
2 ^3A1 -123.9559866664
|
||
3 ^3A1 -123.9410565767
|
||
1 ^1B1 -124.1201748893
|
||
2 ^1B1 -123.8309196773
|
||
3 ^1B1 -123.8123771532
|
||
1 ^3B1 -124.2380080757
|
||
2 ^3B1 -123.8556359412
|
||
3 ^3B1 -123.8407122059
|
||
1 ^1B2 -124.1201748893
|
||
2 ^1B2 -123.8309196773
|
||
3 ^1B2 -123.8123771532
|
||
1 ^3B2 -124.2380080757
|
||
2 ^3B2 -123.8556359412
|
||
3 ^3B2 -123.8407122059
|
||
1 ^1A2 -123.9284398622
|
||
2 ^1A2 -123.9282033457
|
||
3 ^1A2 -123.5690890123
|
||
1 ^3A2 -123.9410521448
|
||
2 ^3A2 -123.9299148741
|
||
3 ^3A2 -123.5686778549
|
||
|
||
|
||
Total SCF energy: -124.1083821692
|
||
Total RSTAR energy: -124.3670144080
|
||
Total CCSD energy: -124.3774120799
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3982937 | 10.83812 | 87415.352 | 94.95 |
|
||
| ^1A1 | 2 | 0.4261953 | 11.59736 | 93539.053 | 69.86 |
|
||
| ^1A1 | 3 | 0.4786560 | 13.02489 | 105052.840 | 49.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3530731 | 9.60761 | 77490.584 | 99.07 |
|
||
| ^3A1 | 2 | 0.4140649 | 11.26728 | 90876.749 | 98.23 |
|
||
| ^3A1 | 3 | 0.4310427 | 11.72927 | 94602.927 | 98.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2472623 | 6.72835 | 54267.811 | 95.10 |
|
||
| ^1B1 | 2 | 0.5266611 | 14.33118 | 115588.751 | 88.23 |
|
||
| ^1B1 | 3 | 0.5604670 | 15.25108 | 123008.280 | 90.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1370487 | 3.72928 | 30078.708 | 99.52 |
|
||
| ^3B1 | 2 | 0.5186479 | 14.11313 | 113830.056 | 99.00 |
|
||
| ^3B1 | 3 | 0.5321208 | 14.47974 | 116787.021 | 97.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2472623 | 6.72835 | 54267.811 | 95.10 |
|
||
| ^1B2 | 2 | 0.5266611 | 14.33118 | 115588.751 | 88.23 |
|
||
| ^1B2 | 3 | 0.5604670 | 15.25108 | 123008.280 | 90.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1370487 | 3.72928 | 30078.708 | 99.52 |
|
||
| ^3B2 | 2 | 0.5186479 | 14.11313 | 113830.056 | 99.00 |
|
||
| ^3B2 | 3 | 0.5321208 | 14.47974 | 116787.021 | 97.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4261954 | 11.59737 | 93539.084 | 58.21 |
|
||
| ^1A2 | 2 | 0.4451948 | 12.11437 | 97708.974 | 94.02 |
|
||
| ^1A2 | 3 | 0.4786558 | 13.02489 | 105052.811 | 36.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4150541 | 11.29420 | 91093.850 | 72.47 |
|
||
| ^3A2 | 2 | 0.4310409 | 11.72922 | 94602.537 | 98.11 |
|
||
| ^3A2 | 3 | 0.4649714 | 12.65251 | 102049.422 | 81.65 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.9791184268
|
||
2 ^1A1 -123.9512167892
|
||
3 ^1A1 -123.8987561154
|
||
1 ^3A1 -124.0243389969
|
||
2 ^3A1 -123.9633471428
|
||
3 ^3A1 -123.9463694243
|
||
1 ^1B1 -124.1301497358
|
||
2 ^1B1 -123.8507509730
|
||
3 ^1B1 -123.8169451112
|
||
1 ^3B1 -124.2403634004
|
||
2 ^3B1 -123.8587641789
|
||
3 ^3B1 -123.8452912519
|
||
1 ^1B2 -124.1301497358
|
||
2 ^1B2 -123.8507509730
|
||
3 ^1B2 -123.8169451112
|
||
1 ^3B2 -124.2403634004
|
||
2 ^3B2 -123.8587641789
|
||
3 ^3B2 -123.8452912519
|
||
1 ^1A2 -123.9512166503
|
||
2 ^1A2 -123.9322172352
|
||
3 ^1A2 -123.8987562509
|
||
1 ^3A2 -123.9623579564
|
||
2 ^3A2 -123.9463712025
|
||
3 ^3A2 -123.9124406966
|
||
|
||
|
||
Total SCF energy: -124.1083821692
|
||
Total RSTAR energy: -124.3774120799
|
||
Total CC3 energy: -124.3845195281
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3909727 | 10.63891 | 85808.589 | 93.79 |
|
||
| ^1A1 | 2 | 0.4124821 | 11.22421 | 90529.359 | 47.45 |
|
||
| ^1A1 | 3 | 0.4619651 | 12.57071 | 101389.610 | 69.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3464657 | 9.42781 | 76040.422 | 98.84 |
|
||
| ^3A1 | 2 | 0.4154504 | 11.30498 | 91180.821 | 97.42 |
|
||
| ^3A1 | 3 | 0.4310293 | 11.72890 | 94600.000 | 97.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2451506 | 6.67089 | 53804.344 | 94.58 |
|
||
| ^1B1 | 2 | 0.5215961 | 14.19335 | 114477.108 | 84.30 |
|
||
| ^1B1 | 3 | 0.5515301 | 15.00790 | 121046.861 | 80.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1369380 | 3.72627 | 30054.412 | 99.44 |
|
||
| ^3B1 | 2 | 0.5160788 | 14.04322 | 113266.214 | 98.50 |
|
||
| ^3B1 | 3 | 0.5216677 | 14.19530 | 114492.828 | 87.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2451506 | 6.67089 | 53804.344 | 94.58 |
|
||
| ^1B2 | 2 | 0.5215961 | 14.19335 | 114477.108 | 84.30 |
|
||
| ^1B2 | 3 | 0.5515301 | 15.00790 | 121046.861 | 80.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1369380 | 3.72627 | 30054.412 | 99.44 |
|
||
| ^3B2 | 2 | 0.5160788 | 14.04322 | 113266.214 | 98.50 |
|
||
| ^3B2 | 3 | 0.5216677 | 14.19530 | 114492.828 | 87.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4124822 | 11.22421 | 90529.377 | 34.53 |
|
||
| ^1A2 | 2 | 0.4434738 | 12.06754 | 97331.240 | 91.08 |
|
||
| ^1A2 | 3 | 0.4619621 | 12.57063 | 101388.960 | 58.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3936545 | 10.71188 | 86397.173 | 43.58 |
|
||
| ^3A2 | 2 | 0.4310218 | 11.72870 | 94598.343 | 97.20 |
|
||
| ^3A2 | 3 | 0.4524633 | 12.31215 | 99304.212 | 91.73 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.9935468245
|
||
2 ^1A1 -123.9720374151
|
||
3 ^1A1 -123.9225544699
|
||
1 ^3A1 -124.0380538700
|
||
2 ^3A1 -123.9690691372
|
||
3 ^3A1 -123.9534902111
|
||
1 ^1B1 -124.1393688946
|
||
2 ^1B1 -123.8629234412
|
||
3 ^1B1 -123.8329894426
|
||
1 ^3B1 -124.2475815521
|
||
2 ^3B1 -123.8684406812
|
||
3 ^3B1 -123.8628518171
|
||
1 ^1B2 -124.1393688946
|
||
2 ^1B2 -123.8629234412
|
||
3 ^1B2 -123.8329894426
|
||
1 ^3B2 -124.2475815521
|
||
2 ^3B2 -123.8684406812
|
||
3 ^3B2 -123.8628518171
|
||
1 ^1A2 -123.9720373342
|
||
2 ^1A2 -123.9410457621
|
||
3 ^1A2 -123.9225574312
|
||
1 ^3A2 -123.9908650372
|
||
2 ^3A2 -123.9534977604
|
||
3 ^3A2 -123.9320562441
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 851.905 127.073
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:40:38 2019
|
||
Host name : nazare079.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 14 minutes 12 seconds
|
||
Total wall time used in DALTON: 2 minutes 7 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:40:38 2019
|
||
Host name : nazare079.cluster
|