8136 lines
334 KiB
Plaintext
8136 lines
334 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 17:19:56 2019
|
||
Host name : nazare078.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
|
||
Charge=1.0 Atoms=1
|
||
H 0.00000000 0.0000000000 2.100
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: CO/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 3.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/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
|
||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.26376836 Isotope 1
|
||
1 : 0.00000000 0.00000000 1.83623164 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 34 20
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2637683625
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.8362316375
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.111272 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.111272
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.088264 0.000000 1.000000 0.000000
|
||
IC 1.088264 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 464390.20 MHz ( 15.490390 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.428571428571 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 11 4 4 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 H s 16
|
||
10 H s 17
|
||
11 H pz 20
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
12 Li px 4
|
||
13 Li px 7
|
||
14 Li dxz 12
|
||
15 H px 18
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
16 Li py 5
|
||
17 Li py 8
|
||
18 Li dyz 14
|
||
19 H py 19
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
20 Li dxy 11
|
||
|
||
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 1.04492655 2.65593820 8.85925623
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 seconds
|
||
Total wall time used in HERMIT: 0.01 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: 4 1 1 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
|
||
-2.507868 -0.567585 -0.162624 -0.065923
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:56 2019
|
||
Host name : nazare078.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 4
|
||
@ 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 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 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 -7.89933230860 4.71D-01 -7.90D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.932047
|
||
@ MULPOP Li 0.59; H -0.59;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.92270747934 1.28D-01 -2.34D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.954851
|
||
@ MULPOP Li 0.03; H -0.03;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.92523189113 2.72D-02 -2.52D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.960149
|
||
@ MULPOP Li -0.14; H 0.14;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.92552138844 6.52D-03 -2.89D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.960812
|
||
@ MULPOP Li -0.15; H 0.15;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.92554630389 1.48D-03 -2.49D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.960931
|
||
@ MULPOP Li -0.15; H 0.15;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.92554769000 1.46D-04 -1.39D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.960971
|
||
@ MULPOP Li -0.15; H 0.15;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.92554769938 1.80D-05 -9.38D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.960978
|
||
@ MULPOP Li -0.15; H 0.15;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.92554769948 2.03D-06 -9.75D-11 2 0 0 0
|
||
Virial theorem: -V/T = 1.960978
|
||
@ MULPOP Li -0.15; H 0.15;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.92554769948 3.26D-07 -1.35D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.925547699482 3.26D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.43216581 -0.32125287 0.00766529 0.09519612 0.14948249
|
||
0.32898200 0.37597935 0.68745953 0.93288040 1.27117201
|
||
2.22286479
|
||
|
||
2 B1 0.04590400 0.18487028 0.36958934 1.81234581
|
||
|
||
3 B2 0.04590400 0.18487028 0.36958934 1.81234581
|
||
|
||
4 A2 0.37597935
|
||
|
||
E(LUMO) : 0.00766529 au (symmetry 1)
|
||
- E(HOMO) : -0.32125287 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32891816 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.020 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.925547699482
|
||
@ Nuclear repulsion: 1.428571428571
|
||
@ Electronic energy: -9.354119128053
|
||
|
||
@ Final gradient norm: 0.000000326205
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:56 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9893 -0.0312 -0.0611 0.0313 0.1357 -0.1007 0.0000
|
||
2 Li :s -0.0171 0.4697 0.0336 0.0839 0.6890 -0.2828 -0.0000
|
||
3 Li :s -0.0006 0.0413 0.8781 -0.7793 -1.4632 0.3508 -0.0000
|
||
4 Li :pz -0.0186 0.4152 -0.1122 0.4145 -1.0218 -0.3234 -0.0000
|
||
5 Li :pz 0.0042 -0.0440 -0.5139 -1.0582 0.4150 0.1976 0.0000
|
||
6 Li :dxx 0.0014 -0.0256 -0.0345 0.0114 0.1526 -0.3244 -0.5000
|
||
7 Li :dyy 0.0014 -0.0256 -0.0345 0.0114 0.1526 -0.3244 0.5000
|
||
8 Li :dzz -0.0032 0.0369 0.0230 0.0310 0.1123 0.4657 0.0000
|
||
9 H :s 0.0234 0.7797 -0.1362 0.1630 0.0372 0.1739 -0.0000
|
||
10 H :s 0.0091 -0.3596 -0.1401 0.2368 0.5492 -0.1088 -0.0000
|
||
11 H :pz -0.0013 -0.0274 0.0140 -0.0103 -0.0526 -0.0130 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s 0.5001 0.1315 2.8224 3.3541
|
||
2 Li :s 2.5910 1.2693 7.0045 7.7730
|
||
3 Li :s 0.5504 0.0878 -0.7588 -0.6311
|
||
4 Li :pz -0.5330 -0.0966 3.6240 3.4882
|
||
5 Li :pz 0.2029 -0.2856 -0.4127 -0.4334
|
||
6 Li :dxx -0.7784 -0.5906 -1.0038 -1.1320
|
||
7 Li :dyy -0.7784 -0.5906 -1.0038 -1.1320
|
||
8 Li :dzz -1.0676 -0.5037 0.3680 -0.1253
|
||
9 H :s 0.8809 -2.2916 -0.7481 -0.1645
|
||
10 H :s -0.4499 3.0434 -5.1830 -5.5730
|
||
11 H :pz 0.0087 0.1615 -0.3985 1.1335
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0541 -1.2739 0.1344 -0.3524
|
||
2 Li :px 0.9631 0.8481 -0.0398 0.1383
|
||
3 Li :dxz -0.0515 0.0993 1.0004 -0.3458
|
||
4 H :px 0.0116 -0.0048 -0.0195 1.1006
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0541 -1.2739 0.1344 -0.3524
|
||
2 Li :py 0.9631 0.8481 -0.0398 0.1383
|
||
3 Li :dyz -0.0515 0.0993 1.0004 -0.3458
|
||
4 H :py 0.0116 -0.0048 -0.0195 1.1006
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:56 2019
|
||
Host name : nazare078.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.9535607234386694
|
||
Iter. 1: Coupled cluster CC2 energy : -7.9535594227188700
|
||
Iter. 2: Coupled cluster CC2 energy : -7.9536518678381620
|
||
Iter. 3: Coupled cluster CC2 energy : -7.9536578510637597
|
||
Iter. 4: Coupled cluster CC2 energy : -7.9536551014262846
|
||
Iter. 5: Coupled cluster CC2 energy : -7.9536554941595403
|
||
Iter. 6: Coupled cluster CC2 energy : -7.9536555275402243
|
||
Iter. 7: Coupled cluster CC2 energy : -7.9536555103125286
|
||
Iter. 8: Coupled cluster CC2 energy : -7.9536555099000505
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.953655509900
|
||
Final 2-norm of the CC vector function: 2.99607098D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9255476995
|
||
|
||
Total MP2 energy: -7.9535607234
|
||
|
||
Total CC2 energy: -7.9536555099
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1505961903 4.0979307942
|
||
2 0.2563284019 6.9750506278
|
||
3 0.2882499603 7.8436804176
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.803059319622260
|
||
@@ 1 2 -7.697327108009430
|
||
@@ 1 3 -7.665405549622940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5521 %
|
||
|
||
Double Excitation Contribution : 3.4479 %
|
||
|
||
||T1||/||T2|| : 5.2918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.922411 |
|
||
| 1 1 | 3 2 | 12 | | 0.302518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.080824 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.108895 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.077325 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.046227 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.056281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196522
|
||
|
||
Printed all double excitations greater than 0.037137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0779 %
|
||
|
||
Double Excitation Contribution : 2.9221 %
|
||
|
||
||T1||/||T2|| : 5.7638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.967783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.049825 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.116124 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.054178 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.055424 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.056332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.197056
|
||
|
||
Printed all double excitations greater than 0.034188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1684 %
|
||
|
||
Double Excitation Contribution : 3.8316 %
|
||
|
||
||T1||/||T2|| : 5.0099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.316213 |
|
||
| 1 1 | 3 2 | 12 | | 0.917165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.043661 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.088116 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.103674 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.079147 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.045542 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.062756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196131
|
||
|
||
Printed all double excitations greater than 0.039149
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1316602214 3.5826568701
|
||
2 0.2261740836 6.1545098871
|
||
3 0.2881037776 7.8397025857
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.821995288485482
|
||
@@ 1 2 -7.727481426303042
|
||
@@ 1 3 -7.665551732259175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 0.4903 %
|
||
|
||
||T1||/||T2|| : 14.2030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.881338 |
|
||
| 1 1 | 2 2 | 11 | | -0.343758 |
|
||
| 1 1 | 3 2 | 12 | | 0.265326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.036377 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.035481 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.022794 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.029166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.014047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 0.6302 %
|
||
|
||
||T1||/||T2|| : 12.5387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.302562 |
|
||
| 1 1 | 2 2 | 11 | | 0.905924 |
|
||
| 1 1 | 3 2 | 12 | | 0.229666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052778 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.016941 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.026206 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.030212 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.031190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199367
|
||
|
||
|
||
Printed all double excitations greater than 0.015900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 0.9081 %
|
||
|
||
||T1||/||T2|| : 10.4294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.332267 |
|
||
| 1 1 | 3 2 | 12 | | 0.926311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.036628 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.034965 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.049567 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.039142 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.025449 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.029909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199087
|
||
|
||
|
||
Printed all double excitations greater than 0.019089
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1900585619 5.1717565504
|
||
2 0.2945978506 8.0164153003
|
||
3 0.4612386278 12.5509415132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.763596947994998
|
||
@@ 2 2 -7.659057659294123
|
||
@@ 2 3 -7.492416882113193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7539 %
|
||
|
||
Double Excitation Contribution : 4.2461 %
|
||
|
||
||T1||/||T2|| : 4.7488
|
||
|
||
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 | 5 | | 0.898421 |
|
||
| 2 1 | 2 2 | 6 | | -0.385107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.088591 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.113918 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.082491 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.055719 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.061255 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.195708
|
||
|
||
Printed all double excitations greater than 0.041212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3263 %
|
||
|
||
Double Excitation Contribution : 3.6737 %
|
||
|
||
||T1||/||T2|| : 5.1206
|
||
|
||
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 | 5 | | 0.383842 |
|
||
| 2 1 | 2 2 | 6 | | 0.902829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.040001 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.070335 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.072348 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.082569 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.086185 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.062547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.196292
|
||
|
||
Printed all double excitations greater than 0.038334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0530 %
|
||
|
||
Double Excitation Contribution : 2.9470 %
|
||
|
||
||T1||/||T2|| : 5.7387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.984025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.037498 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.037221 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.053516 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084233 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.068334 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.062162 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.068884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
Printed all single excitations greater than 0.197031
|
||
|
||
Printed all double excitations greater than 0.034334
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1667553701 4.5376444441
|
||
2 0.2791090667 7.5949440504
|
||
3 0.4163287247 11.3288808842
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.786900139829230
|
||
@@ 2 2 -7.674546443202281
|
||
@@ 2 3 -7.537326785247286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 0.5168 %
|
||
|
||
||T1||/||T2|| : 13.8469
|
||
|
||
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 | 5 | | 0.820490 |
|
||
| 2 1 | 2 2 | 6 | | -0.532127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.026067 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040198 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027525 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.022638 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.026055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 0.8254 %
|
||
|
||
||T1||/||T2|| : 10.9482
|
||
|
||
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 | 5 | | 0.554229 |
|
||
| 2 1 | 2 2 | 6 | | 0.807661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028334 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041393 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.026582 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.021969 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022044 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027623 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.038542 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025904 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.018926 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.022462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 0.5781 %
|
||
|
||
||T1||/||T2|| : 13.0874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | 0.249004 |
|
||
| 2 1 | 3 2 | 7 | | 0.962279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.019038 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017878 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031912 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038030 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030571 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.018429 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199419
|
||
|
||
|
||
Printed all double excitations greater than 0.015238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1900585619 5.1717565504
|
||
2 0.2945978506 8.0164153003
|
||
3 0.4612386278 12.5509415132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.763596947994999
|
||
@@ 3 2 -7.659057659294125
|
||
@@ 3 3 -7.492416882113193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7539 %
|
||
|
||
Double Excitation Contribution : 4.2461 %
|
||
|
||
||T1||/||T2|| : 4.7488
|
||
|
||
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 | 5 | | 0.898421 |
|
||
| 3 1 | 2 2 | 6 | | -0.385107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.088591 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.113918 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.082491 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.055719 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.061255 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.195708
|
||
|
||
Printed all double excitations greater than 0.041212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3263 %
|
||
|
||
Double Excitation Contribution : 3.6737 %
|
||
|
||
||T1||/||T2|| : 5.1206
|
||
|
||
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 | 5 | | 0.383842 |
|
||
| 3 1 | 2 2 | 6 | | 0.902829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.040001 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.070335 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.072348 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.082569 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.086185 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.062547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.196292
|
||
|
||
Printed all double excitations greater than 0.038334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0530 %
|
||
|
||
Double Excitation Contribution : 2.9470 %
|
||
|
||
||T1||/||T2|| : 5.7387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.984025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.037498 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.037221 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.053516 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084233 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.068334 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.062162 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.068884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
Printed all single excitations greater than 0.197031
|
||
|
||
Printed all double excitations greater than 0.034334
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1667553701 4.5376444441
|
||
2 0.2791090667 7.5949440504
|
||
3 0.4163287247 11.3288808842
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.786900139829231
|
||
@@ 3 2 -7.674546443202281
|
||
@@ 3 3 -7.537326785247286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 0.5168 %
|
||
|
||
||T1||/||T2|| : 13.8469
|
||
|
||
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 | 5 | | 0.820490 |
|
||
| 3 1 | 2 2 | 6 | | -0.532127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.026067 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040198 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027525 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.022638 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.026055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 0.8254 %
|
||
|
||
||T1||/||T2|| : 10.9482
|
||
|
||
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 | 5 | | 0.554229 |
|
||
| 3 1 | 2 2 | 6 | | 0.807661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028334 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041393 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.026582 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.021969 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022044 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027623 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.038542 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025904 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.018926 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.022462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 0.5781 %
|
||
|
||
||T1||/||T2|| : 13.0874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | 0.249004 |
|
||
| 3 1 | 3 2 | 7 | | 0.962279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.019038 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017878 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031912 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038030 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030571 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.018429 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199419
|
||
|
||
|
||
Printed all double excitations greater than 0.015238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4468693195 12.1599327455
|
||
2 0.7348904144 19.9973854186
|
||
3 0.8732800254 23.7631582953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.506786190364782
|
||
@@ 4 2 -7.218765095493339
|
||
@@ 4 3 -7.080375484453009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6160 %
|
||
|
||
Double Excitation Contribution : 4.3840 %
|
||
|
||
||T1||/||T2|| : 4.6701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.977832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.045859 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043286 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043286 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.056554 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.079227 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.095023 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.094377 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.051025 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.062665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
Printed all single excitations greater than 0.195567
|
||
|
||
Printed all double excitations greater than 0.041876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1826 %
|
||
|
||
Double Excitation Contribution : 99.8174 %
|
||
|
||
||T1||/||T2|| : 0.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.042733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.008547
|
||
|
||
Printed all double excitations greater than 0.199817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707104 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no.139
|
||
Start vector guessed from diagonal
|
||
... selected element no.147
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4442048027 12.0874275542
|
||
2 0.7343137363 19.9816932080
|
||
3 0.8732812460 23.7631915088
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.509450707200134
|
||
@@ 4 2 -7.219341773641136
|
||
@@ 4 3 -7.080374263879403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 0.5770 %
|
||
|
||
||T1||/||T2|| : 13.1033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.997099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.030994 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.042689 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.035020 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.022983 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.030820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.199420
|
||
|
||
|
||
Printed all double excitations greater than 0.015219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9988 %
|
||
|
||
||T1||/||T2|| : 0.0034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.003425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000685
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9536555099000505
|
||
Iter. 1: Coupled cluster CCSD energy : -7.9601880291802534
|
||
Iter. 2: Coupled cluster CCSD energy : -7.9628559375987411
|
||
Iter. 3: Coupled cluster CCSD energy : -7.9629478218536809
|
||
Iter. 4: Coupled cluster CCSD energy : -7.9629925852668126
|
||
Iter. 5: Coupled cluster CCSD energy : -7.9629899048749495
|
||
Iter. 6: Coupled cluster CCSD energy : -7.9629892519447756
|
||
Iter. 7: Coupled cluster CCSD energy : -7.9629910820046614
|
||
Iter. 8: Coupled cluster CCSD energy : -7.9629914214660031
|
||
Iter. 9: Coupled cluster CCSD energy : -7.9629913497372833
|
||
Iter. 10: Coupled cluster CCSD energy : -7.9629913103905352
|
||
Iter. 11: Coupled cluster CCSD energy : -7.9629913080485890
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.962991308049
|
||
Final 2-norm of the CC vector function: 3.19582501D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9255476995
|
||
|
||
Total RSTAR energy: -7.9536555099
|
||
|
||
Total CCSD energy: -7.9629913080
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
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 0.1421165682 3.8671885403
|
||
2 0.2469811315 6.7206984617
|
||
3 0.2821010708 7.6763606226
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.820874739832409
|
||
@@ 1 2 -7.716010176553182
|
||
@@ 1 3 -7.680890237286225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7479 %
|
||
|
||
Double Excitation Contribution : 8.2521 %
|
||
|
||
||T1||/||T2|| : 3.3344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.896058 |
|
||
| 1 1 | 3 2 | 12 | | 0.298103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103497 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162582 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.122348 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.077631 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.111535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.191570
|
||
|
||
Printed all double excitations greater than 0.057453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7767 %
|
||
|
||
Double Excitation Contribution : 7.2233 %
|
||
|
||
||T1||/||T2|| : 3.5839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.940591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085289 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161498 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097804 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.100016 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.192641
|
||
|
||
Printed all double excitations greater than 0.053752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2233 %
|
||
|
||
Double Excitation Contribution : 7.7767 %
|
||
|
||
||T1||/||T2|| : 3.4437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.320041 |
|
||
| 1 1 | 3 2 | 12 | | 0.891902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.101182 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.146429 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.118878 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.080744 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.113507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.192066
|
||
|
||
Printed all double excitations greater than 0.055774
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
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 0.1292717597 3.5176635205
|
||
2 0.2225687052 6.0564025502
|
||
3 0.2814567424 7.6588275564
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.833719548354807
|
||
@@ 1 2 -7.740422602853968
|
||
@@ 1 3 -7.681534565632560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 1.1963 %
|
||
|
||
||T1||/||T2|| : 9.0743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.888651 |
|
||
| 1 1 | 2 2 | 11 | | -0.313328 |
|
||
| 1 1 | 3 2 | 12 | | 0.274161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054423 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050710 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.039708 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.052076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198797
|
||
|
||
|
||
Printed all double excitations greater than 0.021908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.5008 %
|
||
|
||
||T1||/||T2|| : 8.0969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251799 |
|
||
| 1 1 | 2 2 | 11 | | 0.918548 |
|
||
| 1 1 | 3 2 | 12 | | 0.225699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073410 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044551 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.043704 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198492
|
||
|
||
|
||
Printed all double excitations greater than 0.024515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 2.0765 %
|
||
|
||
||T1||/||T2|| : 6.8620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.335892 |
|
||
| 1 1 | 3 2 | 12 | | 0.917234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.039944 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054296 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.073209 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.059249 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.042455 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.057107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
|
||
Printed all double excitations greater than 0.028841
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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 0.1812670439 4.9325271773
|
||
2 0.2870872689 7.8120419768
|
||
3 0.4513403855 12.2815966395
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.781724264107206
|
||
@@ 2 2 -7.675904039112334
|
||
@@ 2 3 -7.511650922539991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0012 %
|
||
|
||
Double Excitation Contribution : 8.9988 %
|
||
|
||
||T1||/||T2|| : 3.1800
|
||
|
||
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 | 5 | | 0.869543 |
|
||
| 2 1 | 2 2 | 6 | | -0.388963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109437 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152907 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.115736 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.088960 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115679 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067403 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190789
|
||
|
||
Printed all double excitations greater than 0.059996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8324 %
|
||
|
||
Double Excitation Contribution : 8.1676 %
|
||
|
||
||T1||/||T2|| : 3.3531
|
||
|
||
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 | 5 | | 0.394549 |
|
||
| 2 1 | 2 2 | 6 | | 0.872794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076777 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108228 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133047 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.126801 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069472 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191658
|
||
|
||
Printed all double excitations greater than 0.057158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8765 %
|
||
|
||
Double Excitation Contribution : 8.1235 %
|
||
|
||
||T1||/||T2|| : 3.3630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.956435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.095662 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158727 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.117943 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.105800 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.191704
|
||
|
||
Printed all double excitations greater than 0.057004
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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 0.1623563365 4.4179406516
|
||
2 0.2735153142 7.4427303017
|
||
3 0.4102663231 11.1639145462
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.800634971540877
|
||
@@ 2 2 -7.689475993859927
|
||
@@ 2 3 -7.552724984951118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 1.5565 %
|
||
|
||
||T1||/||T2|| : 7.9471
|
||
|
||
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 | 5 | | 0.824308 |
|
||
| 2 1 | 2 2 | 6 | | -0.520677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042984 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063705 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046386 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038651 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049890 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031197 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198435
|
||
|
||
|
||
Printed all double excitations greater than 0.024969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 1.9183 %
|
||
|
||
||T1||/||T2|| : 7.1470
|
||
|
||
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 | 5 | | 0.535587 |
|
||
| 2 1 | 2 2 | 6 | | 0.815444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033440 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049791 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036334 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033263 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040324 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043863 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062871 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044614 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033213 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198071
|
||
|
||
|
||
Printed all double excitations greater than 0.027714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 1.7534 %
|
||
|
||
||T1||/||T2|| : 7.4802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | 0.223898 |
|
||
| 2 1 | 3 2 | 7 | | 0.962721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028083 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.056826 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068680 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051264 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.034280 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198236
|
||
|
||
|
||
Printed all double excitations greater than 0.026502
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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 0.1812670439 4.9325271773
|
||
2 0.2870872689 7.8120419768
|
||
3 0.4513403855 12.2815966395
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.781724264107207
|
||
@@ 3 2 -7.675904039112335
|
||
@@ 3 3 -7.511650922539990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0012 %
|
||
|
||
Double Excitation Contribution : 8.9988 %
|
||
|
||
||T1||/||T2|| : 3.1800
|
||
|
||
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 | 5 | | 0.869543 |
|
||
| 3 1 | 2 2 | 6 | | -0.388963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109437 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152907 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.115736 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.088960 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115679 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067403 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190789
|
||
|
||
Printed all double excitations greater than 0.059996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8324 %
|
||
|
||
Double Excitation Contribution : 8.1676 %
|
||
|
||
||T1||/||T2|| : 3.3531
|
||
|
||
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 | 5 | | 0.394549 |
|
||
| 3 1 | 2 2 | 6 | | 0.872794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076777 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108228 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133047 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.126801 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069472 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191658
|
||
|
||
Printed all double excitations greater than 0.057158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8765 %
|
||
|
||
Double Excitation Contribution : 8.1235 %
|
||
|
||
||T1||/||T2|| : 3.3630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.956435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.095662 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158727 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.117943 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.105800 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.191704
|
||
|
||
Printed all double excitations greater than 0.057004
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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 0.1623563365 4.4179406516
|
||
2 0.2735153142 7.4427303017
|
||
3 0.4102663231 11.1639145462
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.800634971540877
|
||
@@ 3 2 -7.689475993859928
|
||
@@ 3 3 -7.552724984951118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 1.5565 %
|
||
|
||
||T1||/||T2|| : 7.9471
|
||
|
||
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 | 5 | | 0.824308 |
|
||
| 3 1 | 2 2 | 6 | | -0.520677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042984 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063705 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046386 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038651 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049890 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031197 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198435
|
||
|
||
|
||
Printed all double excitations greater than 0.024969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 1.9183 %
|
||
|
||
||T1||/||T2|| : 7.1470
|
||
|
||
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 | 5 | | 0.535587 |
|
||
| 3 1 | 2 2 | 6 | | 0.815444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033440 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049791 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036334 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033263 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040324 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043863 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062871 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044614 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033213 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198071
|
||
|
||
|
||
Printed all double excitations greater than 0.027714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 1.7534 %
|
||
|
||
||T1||/||T2|| : 7.4802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | 0.223898 |
|
||
| 3 1 | 3 2 | 7 | | 0.962721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028083 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.056826 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068680 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051264 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.034280 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198236
|
||
|
||
|
||
Printed all double excitations greater than 0.026502
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
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 0.4343524146 11.8193304352
|
||
2 0.6081226570 16.5478592677
|
||
3 0.7112214606 19.3533204215
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.528638893486065
|
||
@@ 4 2 -7.354868651001032
|
||
@@ 4 3 -7.251769847493449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2802 %
|
||
|
||
Double Excitation Contribution : 10.7198 %
|
||
|
||
||T1||/||T2|| : 2.8859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.944880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.071179 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.071179 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.091267 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.066193 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.066193 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105616 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148390 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.119167 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.084196 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.115283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.188976
|
||
|
||
Printed all double excitations greater than 0.065482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4124 %
|
||
|
||
Double Excitation Contribution : 98.5876 %
|
||
|
||
||T1||/||T2|| : 0.1197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.118840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.486840 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.458226 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.226486 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.458226 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.325328 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.226486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9378
|
||
|
||
Printed all single excitations greater than 0.023769
|
||
|
||
Printed all double excitations greater than 0.198583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.638941 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.288644 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.638941 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.288644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
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 0.4354213532 11.8484177340
|
||
2 0.5886518615 16.0180319697
|
||
3 0.7161946425 19.4886475849
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.527569954892234
|
||
@@ 4 2 -7.374339446528584
|
||
@@ 4 3 -7.246796665596377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0504 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.9476 %
|
||
|
||
||T1||/||T2|| : 7.0917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.990204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056276 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078343 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061667 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.043166 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.198041
|
||
|
||
|
||
Printed all double excitations greater than 0.027926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0060 % / 99.9940 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.471122 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.460050 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.241415 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.460049 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.372259 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203608 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.241416 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 99.7771 %
|
||
|
||
||T1||/||T2|| : 0.0470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.046963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.637260 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.285294 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.637259 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.285296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.009393
|
||
|
||
|
||
Printed all double excitations greater than 0.199779
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9629913080485890
|
||
Iter. 1: Coupled cluster CC3 energy : -7.9630189655076578
|
||
Iter. 2: Coupled cluster CC3 energy : -7.9630237677625777
|
||
Iter. 3: Coupled cluster CC3 energy : -7.9630252704744393
|
||
Iter. 4: Coupled cluster CC3 energy : -7.9630255285311637
|
||
Iter. 5: Coupled cluster CC3 energy : -7.9630254985187712
|
||
Iter. 6: Coupled cluster CC3 energy : -7.9630254430308280
|
||
Iter. 7: Coupled cluster CC3 energy : -7.9630254246195982
|
||
Iter. 8: Coupled cluster CC3 energy : -7.9630254264691134
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.963025426469
|
||
Final 2-norm of the CC vector function: 1.01293160D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9255476995
|
||
|
||
Total RSTAR energy: -7.9629913080
|
||
|
||
Total CC3 energy: -7.9630254265
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
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= 0.282101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1420381686 3.8650551789
|
||
2 0.2469906529 6.7209575526
|
||
3 0.2821030434 7.6764143011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.820987257844791
|
||
@@ 1 2 -7.716034773559457
|
||
@@ 1 3 -7.680922383058078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6749 %
|
||
|
||
Double Excitation Contribution : 8.3251 %
|
||
|
||
||T1||/||T2|| : 3.3184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.895541 |
|
||
| 1 1 | 3 2 | 12 | | 0.298122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104113 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.163460 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.122906 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.077676 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.111695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.191494
|
||
|
||
Printed all double excitations greater than 0.057707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7341 %
|
||
|
||
Double Excitation Contribution : 7.2659 %
|
||
|
||
||T1||/||T2|| : 3.5725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.940298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085712 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162084 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.098165 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.100156 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.192597
|
||
|
||
Printed all double excitations greater than 0.053911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1639 %
|
||
|
||
Double Excitation Contribution : 7.8361 %
|
||
|
||
||T1||/||T2|| : 3.4295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.320342 |
|
||
| 1 1 | 3 2 | 12 | | 0.891629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.101775 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.147103 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.119430 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.080879 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.113693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.192004
|
||
|
||
Printed all double excitations greater than 0.055986
|
||
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= 0.282103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142038 3.865055
|
||
2 0.246991 6.720958
|
||
3 0.282103 7.676414
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.680922383067031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6749 %
|
||
|
||
Double Excitation Contribution : 8.3251 %
|
||
|
||
||T1||/||T2|| : 3.3184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.895541 |
|
||
| 1 1 | 3 2 | 12 | | 0.298122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104113 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.163460 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.122906 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.077676 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.111695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.191494
|
||
|
||
Printed all double excitations greater than 0.057707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7341 %
|
||
|
||
Double Excitation Contribution : 7.2659 %
|
||
|
||
||T1||/||T2|| : 3.5725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.940298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085712 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162084 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.098165 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.100156 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.192597
|
||
|
||
Printed all double excitations greater than 0.053911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1639 %
|
||
|
||
Double Excitation Contribution : 7.8361 %
|
||
|
||
||T1||/||T2|| : 3.4295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.320342 |
|
||
| 1 1 | 3 2 | 12 | | 0.891629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.101775 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.147103 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.119430 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.080879 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.113693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.192004
|
||
|
||
Printed all double excitations greater than 0.055986
|
||
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= 0.246991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142039 3.865068
|
||
2 0.246990 6.720949
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.716035099487841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6749 %
|
||
|
||
Double Excitation Contribution : 8.3251 %
|
||
|
||
||T1||/||T2|| : 3.3184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.895542 |
|
||
| 1 1 | 3 2 | 12 | | 0.298123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104113 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.163459 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.122906 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.077676 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.111695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.191494
|
||
|
||
Printed all double excitations greater than 0.057707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7341 %
|
||
|
||
Double Excitation Contribution : 7.2659 %
|
||
|
||
||T1||/||T2|| : 3.5725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.940299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085712 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162085 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.098165 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.100156 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.192597
|
||
|
||
Printed all double excitations greater than 0.053911
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142040 3.865109
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.820985286604039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6760 %
|
||
|
||
Double Excitation Contribution : 8.3240 %
|
||
|
||
||T1||/||T2|| : 3.3187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.895547 |
|
||
| 1 1 | 3 2 | 12 | | 0.298127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104110 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.163430 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.122897 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.077680 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.111711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.191495
|
||
|
||
Printed all double excitations greater than 0.057703
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
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= 0.281457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1293399317 3.5195185747
|
||
2 0.2226279860 6.0580156618
|
||
3 0.2814675665 7.6591220934
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.833685494785989
|
||
@@ 1 2 -7.740397440509361
|
||
@@ 1 3 -7.681557860015385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 1.2062 %
|
||
|
||
||T1||/||T2|| : 9.0362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.888613 |
|
||
| 1 1 | 2 2 | 11 | | -0.313060 |
|
||
| 1 1 | 3 2 | 12 | | 0.274432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054724 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050975 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.039810 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.052153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.021999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.5111 %
|
||
|
||
||T1||/||T2|| : 8.0686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251482 |
|
||
| 1 1 | 2 2 | 11 | | 0.918572 |
|
||
| 1 1 | 3 2 | 12 | | 0.225635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073804 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044693 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.043754 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198481
|
||
|
||
|
||
Printed all double excitations greater than 0.024599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 2.0934 %
|
||
|
||
||T1||/||T2|| : 6.8334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.336009 |
|
||
| 1 1 | 3 2 | 12 | | 0.917071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.040130 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054658 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.073577 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.059534 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.042523 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.057195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.197892
|
||
|
||
|
||
Printed all double excitations greater than 0.028960
|
||
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= 0.281468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129340 3.519519
|
||
2 0.222628 6.058016
|
||
3 0.281468 7.659122
|
||
|
||
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 -7.681557859733762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 1.2062 %
|
||
|
||
||T1||/||T2|| : 9.0362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.888613 |
|
||
| 1 1 | 2 2 | 11 | | -0.313060 |
|
||
| 1 1 | 3 2 | 12 | | 0.274432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054724 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050975 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.039810 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.052153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.021999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.5111 %
|
||
|
||
||T1||/||T2|| : 8.0686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251482 |
|
||
| 1 1 | 2 2 | 11 | | 0.918572 |
|
||
| 1 1 | 3 2 | 12 | | 0.225635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073804 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044693 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.043754 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198481
|
||
|
||
|
||
Printed all double excitations greater than 0.024599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 2.0934 %
|
||
|
||
||T1||/||T2|| : 6.8334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.336009 |
|
||
| 1 1 | 3 2 | 12 | | 0.917071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.040130 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054658 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.073577 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.059534 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.042523 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.057195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.197892
|
||
|
||
|
||
Printed all double excitations greater than 0.028960
|
||
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= 0.222628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129338 3.519473
|
||
2 0.222627 6.057979
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.740398772377450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 1.2062 %
|
||
|
||
||T1||/||T2|| : 9.0362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.888614 |
|
||
| 1 1 | 2 2 | 11 | | -0.313058 |
|
||
| 1 1 | 3 2 | 12 | | 0.274433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054724 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050975 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.039810 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.052153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.021999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.5110 %
|
||
|
||
||T1||/||T2|| : 8.0686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251478 |
|
||
| 1 1 | 2 2 | 11 | | 0.918574 |
|
||
| 1 1 | 3 2 | 12 | | 0.225634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073804 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044693 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.043754 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198481
|
||
|
||
|
||
Printed all double excitations greater than 0.024599
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.129338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129336 3.519404
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.833689720253279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 1.2062 %
|
||
|
||
||T1||/||T2|| : 9.0362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.888614 |
|
||
| 1 1 | 2 2 | 11 | | -0.313058 |
|
||
| 1 1 | 3 2 | 12 | | 0.274433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054724 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050975 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.039810 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.052153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.021999
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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= 0.451340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1812353130 4.9316637351
|
||
2 0.2870463637 7.8109288876
|
||
3 0.4513480954 12.2818064374
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.781790113443821
|
||
@@ 2 2 -7.675979062808548
|
||
@@ 2 3 -7.511677331031570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9385 %
|
||
|
||
Double Excitation Contribution : 9.0615 %
|
||
|
||
||T1||/||T2|| : 3.1679
|
||
|
||
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 | 5 | | 0.868982 |
|
||
| 2 1 | 2 2 | 6 | | -0.389400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110040 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153508 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116143 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089034 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115790 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067803 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190723
|
||
|
||
Printed all double excitations greater than 0.060205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7783 %
|
||
|
||
Double Excitation Contribution : 8.2217 %
|
||
|
||
||T1||/||T2|| : 3.3411
|
||
|
||
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 | 5 | | 0.395069 |
|
||
| 2 1 | 2 2 | 6 | | 0.872246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077204 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108819 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133542 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.127166 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069516 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.191602
|
||
|
||
Printed all double excitations greater than 0.057347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8198 %
|
||
|
||
Double Excitation Contribution : 8.1802 %
|
||
|
||
||T1||/||T2|| : 3.3503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.956144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096200 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.159454 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.118422 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.105946 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.191645
|
||
|
||
Printed all double excitations greater than 0.057202
|
||
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= 0.451348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181235 4.931664
|
||
2 0.287046 7.810929
|
||
3 0.451348 12.281806
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.511677331058412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9385 %
|
||
|
||
Double Excitation Contribution : 9.0615 %
|
||
|
||
||T1||/||T2|| : 3.1679
|
||
|
||
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 | 5 | | 0.868982 |
|
||
| 2 1 | 2 2 | 6 | | -0.389400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110040 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153508 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116143 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089034 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115790 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067803 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190723
|
||
|
||
Printed all double excitations greater than 0.060205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7783 %
|
||
|
||
Double Excitation Contribution : 8.2217 %
|
||
|
||
||T1||/||T2|| : 3.3411
|
||
|
||
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 | 5 | | 0.395069 |
|
||
| 2 1 | 2 2 | 6 | | 0.872246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077204 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108818 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133542 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.127166 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069516 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.191602
|
||
|
||
Printed all double excitations greater than 0.057347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8198 %
|
||
|
||
Double Excitation Contribution : 8.1802 %
|
||
|
||
||T1||/||T2|| : 3.3503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.956144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096200 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.159454 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.118422 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.105946 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.191645
|
||
|
||
Printed all double excitations greater than 0.057202
|
||
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= 0.287046
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181237 4.931716
|
||
2 0.287048 7.810982
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.675977113886360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9385 %
|
||
|
||
Double Excitation Contribution : 9.0615 %
|
||
|
||
||T1||/||T2|| : 3.1679
|
||
|
||
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 | 5 | | 0.868990 |
|
||
| 2 1 | 2 2 | 6 | | -0.389384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110041 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153510 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116143 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089035 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115791 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067800 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190723
|
||
|
||
Printed all double excitations greater than 0.060205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7782 %
|
||
|
||
Double Excitation Contribution : 8.2218 %
|
||
|
||
||T1||/||T2|| : 3.3411
|
||
|
||
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 | 5 | | 0.395052 |
|
||
| 2 1 | 2 2 | 6 | | 0.872254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077201 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108820 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133544 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.127167 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069516 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.191602
|
||
|
||
Printed all double excitations greater than 0.057347
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181238 4.931743
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.781787194959262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9419 %
|
||
|
||
Double Excitation Contribution : 9.0581 %
|
||
|
||
||T1||/||T2|| : 3.1686
|
||
|
||
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 | 5 | | 0.869009 |
|
||
| 2 1 | 2 2 | 6 | | -0.389385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110000 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153469 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116120 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089030 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115790 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067786 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190727
|
||
|
||
Printed all double excitations greater than 0.060193
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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= 0.410266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1623649823 4.4181759164
|
||
2 0.2735198038 7.4428524706
|
||
3 0.4102700168 11.1640150558
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.800660444139227
|
||
@@ 2 2 -7.689505622654315
|
||
@@ 2 3 -7.552755409711409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 1.5683 %
|
||
|
||
||T1||/||T2|| : 7.9164
|
||
|
||
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 | 5 | | 0.824020 |
|
||
| 2 1 | 2 2 | 6 | | -0.521003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038701 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049946 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031386 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.9319 %
|
||
|
||
||T1||/||T2|| : 7.1211
|
||
|
||
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 | 5 | | 0.535826 |
|
||
| 2 1 | 2 2 | 6 | | 0.815225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033686 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050047 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036495 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033333 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040386 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044089 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063099 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044790 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033237 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
|
||
Printed all double excitations greater than 0.027813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 1.7698 %
|
||
|
||
||T1||/||T2|| : 7.4445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | 0.223682 |
|
||
| 2 1 | 3 2 | 7 | | 0.962692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028384 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057189 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068976 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051471 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.034325 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198220
|
||
|
||
|
||
Printed all double excitations greater than 0.026626
|
||
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= 0.410270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162365 4.418176
|
||
2 0.273520 7.442852
|
||
3 0.410270 11.164015
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.552755409630624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 1.5683 %
|
||
|
||
||T1||/||T2|| : 7.9164
|
||
|
||
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 | 5 | | 0.824020 |
|
||
| 2 1 | 2 2 | 6 | | -0.521003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038701 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049946 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031386 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.9319 %
|
||
|
||
||T1||/||T2|| : 7.1211
|
||
|
||
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 | 5 | | 0.535826 |
|
||
| 2 1 | 2 2 | 6 | | 0.815225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033686 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050047 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036495 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033333 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040386 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044089 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063099 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044790 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033237 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
|
||
Printed all double excitations greater than 0.027813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 1.7698 %
|
||
|
||
||T1||/||T2|| : 7.4445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | 0.223682 |
|
||
| 2 1 | 3 2 | 7 | | 0.962692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028384 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057189 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068976 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051471 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.034325 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198220
|
||
|
||
|
||
Printed all double excitations greater than 0.026626
|
||
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= 0.273520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162362 4.418108
|
||
2 0.273517 7.442780
|
||
|
||
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 -7.689508300630521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 1.5683 %
|
||
|
||
||T1||/||T2|| : 7.9164
|
||
|
||
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 | 5 | | 0.824029 |
|
||
| 2 1 | 2 2 | 6 | | -0.520991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038702 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049947 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031385 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.9319 %
|
||
|
||
||T1||/||T2|| : 7.1211
|
||
|
||
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 | 5 | | 0.535814 |
|
||
| 2 1 | 2 2 | 6 | | 0.815232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033685 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050046 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036494 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033332 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040385 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044090 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063100 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044790 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033237 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
|
||
Printed all double excitations greater than 0.027813
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162361 4.418057
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.800664820182216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 1.5683 %
|
||
|
||
||T1||/||T2|| : 7.9164
|
||
|
||
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 | 5 | | 0.824029 |
|
||
| 2 1 | 2 2 | 6 | | -0.520991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038702 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049947 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031385 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025065
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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= 0.451340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1812353130 4.9316637351
|
||
2 0.2870463637 7.8109288876
|
||
3 0.4513480954 12.2818064374
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.781790113443822
|
||
@@ 3 2 -7.675979062808548
|
||
@@ 3 3 -7.511677331031569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9385 %
|
||
|
||
Double Excitation Contribution : 9.0615 %
|
||
|
||
||T1||/||T2|| : 3.1679
|
||
|
||
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 | 5 | | 0.868982 |
|
||
| 3 1 | 2 2 | 6 | | -0.389400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110040 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153508 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116143 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089034 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115790 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067803 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190723
|
||
|
||
Printed all double excitations greater than 0.060205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7783 %
|
||
|
||
Double Excitation Contribution : 8.2217 %
|
||
|
||
||T1||/||T2|| : 3.3411
|
||
|
||
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 | 5 | | 0.395069 |
|
||
| 3 1 | 2 2 | 6 | | 0.872246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077204 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108819 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133542 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.127166 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069516 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.191602
|
||
|
||
Printed all double excitations greater than 0.057347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8198 %
|
||
|
||
Double Excitation Contribution : 8.1802 %
|
||
|
||
||T1||/||T2|| : 3.3503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.956144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096200 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.159454 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.118422 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.105946 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.191645
|
||
|
||
Printed all double excitations greater than 0.057202
|
||
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= 0.451348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181235 4.931664
|
||
2 0.287046 7.810929
|
||
3 0.451348 12.281806
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.511677331058412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9385 %
|
||
|
||
Double Excitation Contribution : 9.0615 %
|
||
|
||
||T1||/||T2|| : 3.1679
|
||
|
||
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 | 5 | | 0.868982 |
|
||
| 3 1 | 2 2 | 6 | | -0.389400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110040 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153508 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116143 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089034 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115790 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067803 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190723
|
||
|
||
Printed all double excitations greater than 0.060205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7783 %
|
||
|
||
Double Excitation Contribution : 8.2217 %
|
||
|
||
||T1||/||T2|| : 3.3411
|
||
|
||
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 | 5 | | 0.395069 |
|
||
| 3 1 | 2 2 | 6 | | 0.872246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077204 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108818 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133542 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.127166 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069516 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.191602
|
||
|
||
Printed all double excitations greater than 0.057347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8198 %
|
||
|
||
Double Excitation Contribution : 8.1802 %
|
||
|
||
||T1||/||T2|| : 3.3503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.956144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096200 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.159454 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.118422 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.105946 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.191645
|
||
|
||
Printed all double excitations greater than 0.057202
|
||
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= 0.287046
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181237 4.931716
|
||
2 0.287048 7.810982
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.675977113886360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9385 %
|
||
|
||
Double Excitation Contribution : 9.0615 %
|
||
|
||
||T1||/||T2|| : 3.1679
|
||
|
||
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 | 5 | | 0.868990 |
|
||
| 3 1 | 2 2 | 6 | | -0.389384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110041 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153510 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116143 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089035 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115791 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067800 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190723
|
||
|
||
Printed all double excitations greater than 0.060205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7782 %
|
||
|
||
Double Excitation Contribution : 8.2218 %
|
||
|
||
||T1||/||T2|| : 3.3411
|
||
|
||
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 | 5 | | 0.395052 |
|
||
| 3 1 | 2 2 | 6 | | 0.872254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077201 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108820 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133544 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.127167 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069516 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.191602
|
||
|
||
Printed all double excitations greater than 0.057347
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181238 4.931743
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.781787194959261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9419 %
|
||
|
||
Double Excitation Contribution : 9.0581 %
|
||
|
||
||T1||/||T2|| : 3.1686
|
||
|
||
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 | 5 | | 0.869009 |
|
||
| 3 1 | 2 2 | 6 | | -0.389385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110000 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153469 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116120 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089030 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115790 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067786 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190727
|
||
|
||
Printed all double excitations greater than 0.060193
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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= 0.410266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1623649823 4.4181759164
|
||
2 0.2735198038 7.4428524706
|
||
3 0.4102700168 11.1640150558
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.800660444139227
|
||
@@ 3 2 -7.689505622654315
|
||
@@ 3 3 -7.552755409711408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 1.5683 %
|
||
|
||
||T1||/||T2|| : 7.9164
|
||
|
||
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 | 5 | | 0.824020 |
|
||
| 3 1 | 2 2 | 6 | | -0.521003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038701 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049946 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031386 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.9319 %
|
||
|
||
||T1||/||T2|| : 7.1211
|
||
|
||
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 | 5 | | 0.535826 |
|
||
| 3 1 | 2 2 | 6 | | 0.815225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033686 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050047 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036495 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033333 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040386 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044089 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063099 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044790 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033237 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
|
||
Printed all double excitations greater than 0.027813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 1.7698 %
|
||
|
||
||T1||/||T2|| : 7.4445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | 0.223682 |
|
||
| 3 1 | 3 2 | 7 | | 0.962692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028384 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057189 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068976 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051471 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.034325 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198220
|
||
|
||
|
||
Printed all double excitations greater than 0.026626
|
||
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= 0.410270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162365 4.418176
|
||
2 0.273520 7.442852
|
||
3 0.410270 11.164015
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.552755409630624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 1.5683 %
|
||
|
||
||T1||/||T2|| : 7.9164
|
||
|
||
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 | 5 | | 0.824020 |
|
||
| 3 1 | 2 2 | 6 | | -0.521003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038701 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049946 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031386 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.9319 %
|
||
|
||
||T1||/||T2|| : 7.1211
|
||
|
||
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 | 5 | | 0.535826 |
|
||
| 3 1 | 2 2 | 6 | | 0.815225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033686 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050047 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036495 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033333 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040386 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044089 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063099 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044790 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033237 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
|
||
Printed all double excitations greater than 0.027813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 1.7698 %
|
||
|
||
||T1||/||T2|| : 7.4445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | 0.223682 |
|
||
| 3 1 | 3 2 | 7 | | 0.962692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028384 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057189 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068976 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051471 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.034325 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.198220
|
||
|
||
|
||
Printed all double excitations greater than 0.026626
|
||
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= 0.273520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162362 4.418108
|
||
2 0.273517 7.442780
|
||
|
||
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 -7.689508300630521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 1.5683 %
|
||
|
||
||T1||/||T2|| : 7.9164
|
||
|
||
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 | 5 | | 0.824029 |
|
||
| 3 1 | 2 2 | 6 | | -0.520991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038702 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049947 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031385 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 1.9319 %
|
||
|
||
||T1||/||T2|| : 7.1211
|
||
|
||
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 | 5 | | 0.535814 |
|
||
| 3 1 | 2 2 | 6 | | 0.815232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033685 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050046 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036494 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033332 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040385 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044090 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063100 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044790 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033237 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
|
||
Printed all double excitations greater than 0.027813
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162361 4.418057
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.800664820182216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 1.5683 %
|
||
|
||
||T1||/||T2|| : 7.9164
|
||
|
||
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 | 5 | | 0.824029 |
|
||
| 3 1 | 2 2 | 6 | | -0.520991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038702 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049947 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031385 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025065
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
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= 0.711221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4342887292 11.8175974678
|
||
2 0.6052610944 16.4699921874
|
||
3 0.7083047531 19.2739527752
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.528736697288730
|
||
@@ 4 2 -7.357764332057404
|
||
@@ 4 3 -7.254720673339441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1789 %
|
||
|
||
Double Excitation Contribution : 10.8211 %
|
||
|
||
||T1||/||T2|| : 2.8707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.944344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.072107 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.072107 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.091995 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.066642 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.066642 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106012 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148838 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.119386 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.084214 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.115292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.188869
|
||
|
||
Printed all double excitations greater than 0.065791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4440 %
|
||
|
||
Double Excitation Contribution : 98.5560 %
|
||
|
||
||T1||/||T2|| : 0.1210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.120161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.488498 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.458608 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.225014 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.458608 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.324409 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.225014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.024033
|
||
|
||
Printed all double excitations greater than 0.198551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.639784 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.286865 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.639784 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.286865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.708305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434289 11.817599
|
||
2 0.605263 16.470053
|
||
3 0.708307 19.274015
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.254718404189832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1789 %
|
||
|
||
Double Excitation Contribution : 10.8211 %
|
||
|
||
||T1||/||T2|| : 2.8708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.944345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.072106 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.072106 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.091994 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.066642 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.066642 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106012 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148838 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.119386 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.084214 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.115292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.188869
|
||
|
||
Printed all double excitations greater than 0.065791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4440 %
|
||
|
||
Double Excitation Contribution : 98.5560 %
|
||
|
||
||T1||/||T2|| : 0.1210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.120160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.488498 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.458608 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.225014 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.458608 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.324409 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.225014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.024033
|
||
|
||
Printed all double excitations greater than 0.198551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.639784 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.286865 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.639784 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.286865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.605263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434291 11.817658
|
||
2 0.605339 16.472123
|
||
|
||
Converged root to diff. -0.000076 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.357686029372129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1800 %
|
||
|
||
Double Excitation Contribution : 10.8200 %
|
||
|
||
||T1||/||T2|| : 2.8709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.944350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.072083 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.072083 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.091978 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.066635 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.066635 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106020 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148844 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.119393 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.084215 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.115295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.188870
|
||
|
||
Printed all double excitations greater than 0.065788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4430 %
|
||
|
||
Double Excitation Contribution : 98.5570 %
|
||
|
||
||T1||/||T2|| : 0.1210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.120118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.488492 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.458607 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.225035 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.458607 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.324404 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.225035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.024025
|
||
|
||
Printed all double excitations greater than 0.198552
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.434291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434294 11.817745
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.528731266489933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1837 %
|
||
|
||
Double Excitation Contribution : 10.8163 %
|
||
|
||
||T1||/||T2|| : 2.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.944370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.072065 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.072065 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.091963 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.066628 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.066628 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105984 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148813 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.119364 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.084213 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.115300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.188874
|
||
|
||
Printed all double excitations greater than 0.065776
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
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= 0.716195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4354326805 11.8487259679
|
||
2 0.5858085632 15.9406618873
|
||
3 0.7132833327 19.4094268155
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.527592745924146
|
||
@@ 4 2 -7.377216863246187
|
||
@@ 4 3 -7.249742093810002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0021 % / 1.9641 %
|
||
|
||
||T1||/||T2|| : 7.0611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.990120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056673 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078734 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061930 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.043232 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.198024
|
||
|
||
|
||
Printed all double excitations greater than 0.028044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0058 % / 99.9942 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.472918 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.460711 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.240132 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.460711 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.371858 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.202142 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.240132 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.202143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 99.7763 %
|
||
|
||
||T1||/||T2|| : 0.0471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.047047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.638098 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283502 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.638098 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.283502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.009409
|
||
|
||
|
||
Printed all double excitations greater than 0.199779
|
||
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= 0.713283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.435433 11.848724
|
||
2 0.585811 15.940722
|
||
3 0.713286 19.409488
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.249739833873449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0021 % / 1.9641 %
|
||
|
||
||T1||/||T2|| : 7.0611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.990120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056673 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078734 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061930 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.043232 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.198024
|
||
|
||
|
||
Printed all double excitations greater than 0.028044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0058 % / 99.9942 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.472918 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.460711 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.240132 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.460711 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.371858 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.202142 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.240132 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.202143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 99.7763 %
|
||
|
||
||T1||/||T2|| : 0.0471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.047047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.638098 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283502 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.638098 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.283502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.009409
|
||
|
||
|
||
Printed all double excitations greater than 0.199779
|
||
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= 0.585811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.435430 11.848641
|
||
2 0.585904 15.943246
|
||
|
||
Converged root to diff. -0.000093 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.377121907593737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0021 % / 1.9641 %
|
||
|
||
||T1||/||T2|| : 7.0611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.990120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056673 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078734 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061930 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.043232 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.198024
|
||
|
||
|
||
Printed all double excitations greater than 0.028044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0058 % / 99.9942 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.472902 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.460704 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.240154 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.460704 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.371847 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.202160 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.240154 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.202160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.435430
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.435426 11.848549
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.527599266704179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0021 % / 1.9641 %
|
||
|
||
||T1||/||T2|| : 7.0611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.990120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056673 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078734 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061930 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.043232 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.198024
|
||
|
||
|
||
Printed all double excitations greater than 0.028044
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9255476995
|
||
Total MP2 energy: -7.9535607234
|
||
Total CC2 energy: -7.9536555099
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1505962 | 4.09793 | 33052.043 | 96.55 |
|
||
| ^1A1 | 2 | 0.2563284 | 6.97505 | 56257.581 | 97.08 |
|
||
| ^1A1 | 3 | 0.2882500 | 7.84368 | 63263.553 | 96.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1316602 | 3.58266 | 28896.078 | 99.51 |
|
||
| ^3A1 | 2 | 0.2261741 | 6.15451 | 49639.473 | 99.37 |
|
||
| ^3A1 | 3 | 0.2881038 | 7.83970 | 63231.470 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1900586 | 5.17176 | 41713.032 | 95.75 |
|
||
| ^1B1 | 2 | 0.2945979 | 8.01642 | 64656.754 | 96.33 |
|
||
| ^1B1 | 3 | 0.4612386 | 12.55094 | 101230.177 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1667554 | 4.53764 | 36598.573 | 99.48 |
|
||
| ^3B1 | 2 | 0.2791091 | 7.59494 | 61257.359 | 99.17 |
|
||
| ^3B1 | 3 | 0.4163287 | 11.32888 | 91373.593 | 99.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1900586 | 5.17176 | 41713.032 | 95.75 |
|
||
| ^1B2 | 2 | 0.2945979 | 8.01642 | 64656.754 | 96.33 |
|
||
| ^1B2 | 3 | 0.4612386 | 12.55094 | 101230.177 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1667554 | 4.53764 | 36598.573 | 99.48 |
|
||
| ^3B2 | 2 | 0.2791091 | 7.59494 | 61257.359 | 99.17 |
|
||
| ^3B2 | 3 | 0.4163287 | 11.32888 | 91373.593 | 99.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4468693 | 12.15993 | 98076.478 | 95.62 |
|
||
| ^1A2 | 2 | 0.7348904 | 19.99739 | 161289.801 | 0.18 |
|
||
| ^1A2 | 3 | 0.8732800 | 23.76316 | 191662.810 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4442048 | 12.08743 | 97491.684 | 99.42 |
|
||
| ^3A2 | 2 | 0.7343137 | 19.98169 | 161163.235 | 0.00 |
|
||
| ^3A2 | 3 | 0.8732812 | 23.76319 | 191663.078 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8030593196
|
||
2 ^1A1 -7.6973271080
|
||
3 ^1A1 -7.6654055496
|
||
1 ^3A1 -7.8219952885
|
||
2 ^3A1 -7.7274814263
|
||
3 ^3A1 -7.6655517323
|
||
1 ^1B1 -7.7635969480
|
||
2 ^1B1 -7.6590576593
|
||
3 ^1B1 -7.4924168821
|
||
1 ^3B1 -7.7869001398
|
||
2 ^3B1 -7.6745464432
|
||
3 ^3B1 -7.5373267852
|
||
1 ^1B2 -7.7635969480
|
||
2 ^1B2 -7.6590576593
|
||
3 ^1B2 -7.4924168821
|
||
1 ^3B2 -7.7869001398
|
||
2 ^3B2 -7.6745464432
|
||
3 ^3B2 -7.5373267852
|
||
1 ^1A2 -7.5067861904
|
||
2 ^1A2 -7.2187650955
|
||
3 ^1A2 -7.0803754845
|
||
1 ^3A2 -7.5094507072
|
||
2 ^3A2 -7.2193417736
|
||
3 ^3A2 -7.0803742639
|
||
|
||
|
||
Total SCF energy: -7.9255476995
|
||
Total RSTAR energy: -7.9536555099
|
||
Total CCSD energy: -7.9629913080
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1421166 | 3.86719 | 31190.981 | 91.75 |
|
||
| ^1A1 | 2 | 0.2469811 | 6.72070 | 54206.092 | 92.78 |
|
||
| ^1A1 | 3 | 0.2821011 | 7.67636 | 61914.028 | 92.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1292718 | 3.51766 | 28371.872 | 98.80 |
|
||
| ^3A1 | 2 | 0.2225687 | 6.05640 | 48848.184 | 98.50 |
|
||
| ^3A1 | 3 | 0.2814567 | 7.65883 | 61772.614 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1812670 | 4.93253 | 39783.517 | 91.00 |
|
||
| ^1B1 | 2 | 0.2870873 | 7.81204 | 63008.372 | 91.83 |
|
||
| ^1B1 | 3 | 0.4513404 | 12.28160 | 99057.764 | 91.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1623563 | 4.41794 | 35633.097 | 98.44 |
|
||
| ^3B1 | 2 | 0.2735153 | 7.44273 | 60029.672 | 98.08 |
|
||
| ^3B1 | 3 | 0.4102663 | 11.16391 | 90043.049 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1812670 | 4.93253 | 39783.517 | 91.00 |
|
||
| ^1B2 | 2 | 0.2870873 | 7.81204 | 63008.372 | 91.83 |
|
||
| ^1B2 | 3 | 0.4513404 | 12.28160 | 99057.764 | 91.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1623563 | 4.41794 | 35633.097 | 98.44 |
|
||
| ^3B2 | 2 | 0.2735153 | 7.44273 | 60029.672 | 98.08 |
|
||
| ^3B2 | 3 | 0.4102663 | 11.16391 | 90043.049 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4343524 | 11.81933 | 95329.335 | 89.28 |
|
||
| ^1A2 | 2 | 0.6081227 | 16.54786 | 133467.495 | 1.41 |
|
||
| ^1A2 | 3 | 0.7112215 | 19.35332 | 156095.066 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4354214 | 11.84842 | 95563.940 | 98.05 |
|
||
| ^3A2 | 2 | 0.5886519 | 16.01803 | 129194.149 | 0.00 |
|
||
| ^3A2 | 3 | 0.7161946 | 19.48865 | 157186.554 | 0.22 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8208747398
|
||
2 ^1A1 -7.7160101766
|
||
3 ^1A1 -7.6808902373
|
||
1 ^3A1 -7.8337195484
|
||
2 ^3A1 -7.7404226029
|
||
3 ^3A1 -7.6815345656
|
||
1 ^1B1 -7.7817242641
|
||
2 ^1B1 -7.6759040391
|
||
3 ^1B1 -7.5116509225
|
||
1 ^3B1 -7.8006349715
|
||
2 ^3B1 -7.6894759939
|
||
3 ^3B1 -7.5527249850
|
||
1 ^1B2 -7.7817242641
|
||
2 ^1B2 -7.6759040391
|
||
3 ^1B2 -7.5116509225
|
||
1 ^3B2 -7.8006349715
|
||
2 ^3B2 -7.6894759939
|
||
3 ^3B2 -7.5527249850
|
||
1 ^1A2 -7.5286388935
|
||
2 ^1A2 -7.3548686510
|
||
3 ^1A2 -7.2517698475
|
||
1 ^3A2 -7.5275699549
|
||
2 ^3A2 -7.3743394465
|
||
3 ^3A2 -7.2467966656
|
||
|
||
|
||
Total SCF energy: -7.9255476995
|
||
Total RSTAR energy: -7.9629913080
|
||
Total CC3 energy: -7.9630254265
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1420401 | 3.86511 | 31174.207 | 91.68 |
|
||
| ^1A1 | 2 | 0.2469903 | 6.72095 | 54208.110 | 92.73 |
|
||
| ^1A1 | 3 | 0.2821030 | 7.67641 | 61914.461 | 92.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1293357 | 3.51940 | 28385.906 | 98.79 |
|
||
| ^3A1 | 2 | 0.2226267 | 6.05798 | 48860.902 | 98.49 |
|
||
| ^3A1 | 3 | 0.2814676 | 7.65912 | 61774.990 | 97.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1812382 | 4.93174 | 39777.194 | 90.94 |
|
||
| ^1B1 | 2 | 0.2870483 | 7.81098 | 62999.822 | 91.78 |
|
||
| ^1B1 | 3 | 0.4513481 | 12.28181 | 99059.456 | 91.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1623606 | 4.41806 | 35634.034 | 98.43 |
|
||
| ^3B1 | 2 | 0.2735171 | 7.44278 | 60030.070 | 98.07 |
|
||
| ^3B1 | 3 | 0.4102700 | 11.16402 | 90043.860 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1812382 | 4.93174 | 39777.194 | 90.94 |
|
||
| ^1B2 | 2 | 0.2870483 | 7.81098 | 62999.822 | 91.78 |
|
||
| ^1B2 | 3 | 0.4513481 | 12.28181 | 99059.456 | 91.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1623606 | 4.41806 | 35634.034 | 98.43 |
|
||
| ^3B2 | 2 | 0.2735171 | 7.44278 | 60030.070 | 98.07 |
|
||
| ^3B2 | 3 | 0.4102700 | 11.16402 | 90043.860 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4342942 | 11.81775 | 95316.550 | 89.18 |
|
||
| ^1A2 | 2 | 0.6053394 | 16.47212 | 132856.640 | 1.44 |
|
||
| ^1A2 | 3 | 0.7083070 | 19.27401 | 155455.421 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4354262 | 11.84855 | 95564.995 | 98.03 |
|
||
| ^3A2 | 2 | 0.5859035 | 15.94325 | 128590.958 | 0.00 |
|
||
| ^3A2 | 3 | 0.7132856 | 19.40949 | 156548.091 | 0.22 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8209852866
|
||
2 ^1A1 -7.7160350995
|
||
3 ^1A1 -7.6809223831
|
||
1 ^3A1 -7.8336897203
|
||
2 ^3A1 -7.7403987724
|
||
3 ^3A1 -7.6815578597
|
||
1 ^1B1 -7.7817871950
|
||
2 ^1B1 -7.6759771139
|
||
3 ^1B1 -7.5116773311
|
||
1 ^3B1 -7.8006648202
|
||
2 ^3B1 -7.6895083006
|
||
3 ^3B1 -7.5527554096
|
||
1 ^1B2 -7.7817871950
|
||
2 ^1B2 -7.6759771139
|
||
3 ^1B2 -7.5116773311
|
||
1 ^3B2 -7.8006648202
|
||
2 ^3B2 -7.6895083006
|
||
3 ^3B2 -7.5527554096
|
||
1 ^1A2 -7.5287312665
|
||
2 ^1A2 -7.3576860294
|
||
3 ^1A2 -7.2547184042
|
||
1 ^3A2 -7.5275992667
|
||
2 ^3A2 -7.3771219076
|
||
3 ^3A2 -7.2497398339
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 193.977 29.539
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:25 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 minutes 14 seconds
|
||
Total wall time used in DALTON: 29.58 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:25 2019
|
||
Host name : nazare078.cluster
|