8164 lines
335 KiB
Plaintext
8164 lines
335 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 17:18:59 2019
|
||
Host name : nazare063.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 1.500
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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 -0.18840597 Isotope 1
|
||
1 : 0.00000000 0.00000000 1.31159403 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 -0.1884059732
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3115940268
|
||
|
||
|
||
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 : 0.793766 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 0.793766
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.555237 0.000000 1.000000 0.000000
|
||
IC 0.555237 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 910204.79 MHz ( 30.361164 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 2.000000000000 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 0.74637611 1.89709871 6.32804016
|
||
|
||
|
||
|
||
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: 0.02 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
|
||
-2.557602 -0.520909 -0.156203 -0.069286
|
||
|
||
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 17:18:59 2019
|
||
Host name : nazare063.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 -7.68497572643 6.89D-01 -7.68D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.862588
|
||
@ MULPOP Li 0.53; H -0.53;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.72125604059 1.73D-01 -3.63D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.897194
|
||
@ MULPOP Li -0.36; H 0.36;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.72648962193 5.49D-02 -5.23D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.903553
|
||
@ MULPOP Li -0.57; H 0.57;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.72781621929 2.10D-02 -1.33D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.904994
|
||
@ MULPOP Li -0.59; H 0.59;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.72811957120 4.95D-03 -3.03D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.905415
|
||
@ MULPOP Li -0.59; H 0.59;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.72813952758 7.27D-04 -2.00D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.905454
|
||
@ MULPOP Li -0.59; H 0.59;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.72813987760 6.26D-05 -3.50D-07 2 0 0 0
|
||
Virial theorem: -V/T = 1.905476
|
||
@ MULPOP Li -0.59; H 0.59;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.72813987914 7.04D-06 -1.54D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.905477
|
||
@ MULPOP Li -0.59; H 0.59;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.72813987915 9.26D-07 -1.32D-11 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.728139879153 9.26D-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 -2.50211638 -0.31314444 0.00616955 0.09088303 0.14310401
|
||
0.34686022 0.37536397 0.65660958 0.86776638 1.61224936
|
||
2.94818254
|
||
|
||
2 B1 0.04581080 0.17822611 0.37233382 1.70622633
|
||
|
||
3 B2 0.04581080 0.17822611 0.37233382 1.70622633
|
||
|
||
4 A2 0.37536397
|
||
|
||
E(LUMO) : 0.00616955 au (symmetry 1)
|
||
- E(HOMO) : -0.31314444 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.31931399 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.018 0.004
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.728139879153
|
||
@ Nuclear repulsion: 2.000000000000
|
||
@ Electronic energy: -9.728139879153
|
||
|
||
@ Final gradient norm: 0.000000926299
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:18:59 2019
|
||
Host name : nazare063.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 0.9881 0.0091 -0.0388 0.0702 -0.0954 -0.0114 -0.0000
|
||
2 Li :s -0.0030 0.8079 0.0310 0.2243 -0.6382 -0.1030 -0.0000
|
||
3 Li :s -0.0054 -0.0418 0.8976 -0.7244 1.4663 -0.2526 0.0000
|
||
4 Li :pz 0.0034 0.5709 -0.1762 0.5519 0.9015 0.1493 -0.0000
|
||
5 Li :pz 0.0025 -0.0884 -0.4916 -1.0839 -0.3842 -0.1515 0.0000
|
||
6 Li :dxx 0.0039 -0.0404 -0.0428 -0.0075 -0.1609 0.3676 -0.5000
|
||
7 Li :dyy 0.0039 -0.0404 -0.0428 -0.0075 -0.1609 0.3676 0.5000
|
||
8 Li :dzz 0.0058 0.0242 -0.0021 0.0399 -0.1730 -0.4728 -0.0000
|
||
9 H :s 0.0765 0.8926 -0.1867 0.2007 -0.1178 -0.2304 0.0000
|
||
10 H :s -0.0651 -0.7084 -0.0349 -0.0294 -0.3836 0.3441 0.0000
|
||
11 H :pz -0.0078 -0.0309 0.0182 -0.0208 0.0501 0.0270 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s -0.2725 0.1919 -2.9198 5.4512
|
||
2 Li :s -2.0541 1.0572 -8.0918 12.2010
|
||
3 Li :s -0.5967 0.2675 1.0105 -1.3530
|
||
4 Li :pz 0.6196 -0.0358 -2.7193 3.6900
|
||
5 Li :pz -0.2591 -0.2680 0.4423 -0.5805
|
||
6 Li :dxx 0.6700 -0.6423 1.1016 -1.6145
|
||
7 Li :dyy 0.6700 -0.6423 1.1016 -1.6145
|
||
8 Li :dzz 0.9344 -0.5657 0.2716 -0.8501
|
||
9 H :s -0.9751 -2.4102 0.3379 -0.4115
|
||
10 H :s 0.4996 3.3037 4.7777 -7.1752
|
||
11 H :pz -0.0324 0.1412 0.9626 0.7719
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0623 1.2772 0.1226 -0.4773
|
||
2 Li :px 0.9571 -0.8583 -0.0314 0.2067
|
||
3 Li :dxz -0.0542 -0.0872 0.9992 -0.3196
|
||
4 H :px 0.0165 -0.0029 -0.0148 1.1213
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0623 1.2772 0.1226 -0.4773
|
||
2 Li :py 0.9571 -0.8583 -0.0314 0.2067
|
||
3 Li :dyz -0.0542 -0.0872 0.9992 -0.3196
|
||
4 H :py 0.0165 -0.0029 -0.0148 1.1213
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.04 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:18:59 2019
|
||
Host name : nazare063.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 : -7.7616263461855555
|
||
Iter. 1: Coupled cluster CC2 energy : -7.7616250207735806
|
||
Iter. 2: Coupled cluster CC2 energy : -7.7617360333877938
|
||
Iter. 3: Coupled cluster CC2 energy : -7.7617434416226088
|
||
Iter. 4: Coupled cluster CC2 energy : -7.7617392992512197
|
||
Iter. 5: Coupled cluster CC2 energy : -7.7617399054869720
|
||
Iter. 6: Coupled cluster CC2 energy : -7.7617399655199311
|
||
Iter. 7: Coupled cluster CC2 energy : -7.7617399129958953
|
||
Iter. 8: Coupled cluster CC2 energy : -7.7617399127224358
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.761739912722
|
||
Final 2-norm of the CC vector function: 6.77169232D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.7281398792
|
||
|
||
Total MP2 energy: -7.7616263462
|
||
|
||
Total CC2 energy: -7.7617399127
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.1289689941 3.5094248488
|
||
2 0.2447750471 6.6606678526
|
||
3 0.2687524848 7.3131271209
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.632770918652379
|
||
@@ 1 2 -7.516964865587090
|
||
@@ 1 3 -7.492987427937695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9034 %
|
||
|
||
Double Excitation Contribution : 3.0966 %
|
||
|
||
||T1||/||T2|| : 5.5941
|
||
|
||
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 | | 0.905898 |
|
||
| 1 1 | 3 2 | 12 | | -0.340053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.072429 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.096929 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.075436 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.058624 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.042571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.196879
|
||
|
||
Printed all double excitations greater than 0.035194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8759 %
|
||
|
||
Double Excitation Contribution : 3.1241 %
|
||
|
||
||T1||/||T2|| : 5.5686
|
||
|
||
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 | | 0.966509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.048177 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.112608 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.037598 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.054104 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.074491 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.049365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196851
|
||
|
||
Printed all double excitations greater than 0.035350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1470 %
|
||
|
||
Double Excitation Contribution : 3.8530 %
|
||
|
||
||T1||/||T2|| : 4.9954
|
||
|
||
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 | | 0.351595 |
|
||
| 1 1 | 3 2 | 12 | | 0.907058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.044314 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.051335 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.084608 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.039335 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.095270 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.075336 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.062536 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.051953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.196109
|
||
|
||
Printed all double excitations greater than 0.039258
|
||
|
||
--------------------------
|
||
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 0.1086878535 2.9575469409
|
||
2 0.2149272236 5.8484672577
|
||
3 0.2677187747 7.2849984377
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.653052059207685
|
||
@@ 1 2 -7.546812689154764
|
||
@@ 1 3 -7.494021138054338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0061 % / 0.4640 %
|
||
|
||
||T1||/||T2|| : 14.5513
|
||
|
||
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 | | 0.868123 |
|
||
| 1 1 | 2 2 | 11 | | -0.353270 |
|
||
| 1 1 | 3 2 | 12 | | -0.296551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.031370 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.033813 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.028807 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.023770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199529
|
||
|
||
|
||
Printed all double excitations greater than 0.013712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 0.6771 %
|
||
|
||
||T1||/||T2|| : 12.0781
|
||
|
||
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 | | 0.292240 |
|
||
| 1 1 | 2 2 | 11 | | 0.895733 |
|
||
| 1 1 | 3 2 | 12 | | -0.269317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051690 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.026449 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.038536 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.027546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.016502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0058 % / 0.8894 %
|
||
|
||
||T1||/||T2|| : 10.5214
|
||
|
||
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 | | 0.374906 |
|
||
| 1 1 | 3 2 | 12 | | 0.904808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038706 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.030130 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.020668 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.045471 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.036756 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032827 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.023726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199103
|
||
|
||
|
||
Printed all double excitations greater than 0.018924
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1758849576 4.7860731585
|
||
2 0.2780542400 7.5662407549
|
||
3 0.4506233246 12.2620844184
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.585854955105212
|
||
@@ 2 2 -7.483685672758932
|
||
@@ 2 3 -7.311116588168874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8373 %
|
||
|
||
Double Excitation Contribution : 4.1627 %
|
||
|
||
||T1||/||T2|| : 4.7982
|
||
|
||
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 | | 0.879799 |
|
||
| 2 1 | 2 2 | 6 | | 0.428289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.086231 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.105301 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.079610 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.070714 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.051721 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.195793
|
||
|
||
Printed all double excitations greater than 0.040805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3810 %
|
||
|
||
Double Excitation Contribution : 3.6190 %
|
||
|
||
||T1||/||T2|| : 5.1606
|
||
|
||
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 | | -0.423962 |
|
||
| 2 1 | 2 2 | 6 | | 0.885359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.046526 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.072816 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.045717 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066292 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.074612 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078987 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.050892 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.052051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
Printed all single excitations greater than 0.196348
|
||
|
||
Printed all double excitations greater than 0.038047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0229 %
|
||
|
||
Double Excitation Contribution : 2.9771 %
|
||
|
||
||T1||/||T2|| : 5.7087
|
||
|
||
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 | | -0.984651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051247 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.083481 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.061717 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.081349 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
Printed all single excitations greater than 0.197000
|
||
|
||
Printed all double excitations greater than 0.034509
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1467522761 3.9933325677
|
||
2 0.2619050680 7.1267994306
|
||
3 0.4076143038 11.0917494305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.614987636657322
|
||
@@ 2 2 -7.499834844771001
|
||
@@ 2 3 -7.354125608910867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5304 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 0.4656 %
|
||
|
||
||T1||/||T2|| : 14.5591
|
||
|
||
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 | | 0.780184 |
|
||
| 2 1 | 2 2 | 6 | | 0.593789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023101 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.034878 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.024811 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027749 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.020760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199530
|
||
|
||
|
||
Printed all double excitations greater than 0.013705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 0.8719 %
|
||
|
||
||T1||/||T2|| : 10.6376
|
||
|
||
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 | | -0.609981 |
|
||
| 2 1 | 2 2 | 6 | | 0.772457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030737 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042634 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028382 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030885 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021422 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025987 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034997 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.023683 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.024221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199122
|
||
|
||
|
||
Printed all double excitations greater than 0.018719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 0.5535 %
|
||
|
||
||T1||/||T2|| : 13.3464
|
||
|
||
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 | | 0.219783 |
|
||
| 2 1 | 3 2 | 7 | | -0.970160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.015738 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.016257 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.031011 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.036281 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.029968 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.026298 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.021480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014943
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1758849576 4.7860731585
|
||
2 0.2780542400 7.5662407549
|
||
3 0.4506233246 12.2620844184
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.585854955105211
|
||
@@ 3 2 -7.483685672758932
|
||
@@ 3 3 -7.311116588168876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8373 %
|
||
|
||
Double Excitation Contribution : 4.1627 %
|
||
|
||
||T1||/||T2|| : 4.7982
|
||
|
||
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 | | 0.879799 |
|
||
| 3 1 | 2 2 | 6 | | 0.428289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.086231 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.105301 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.079610 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.070714 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.051721 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.195793
|
||
|
||
Printed all double excitations greater than 0.040805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3810 %
|
||
|
||
Double Excitation Contribution : 3.6190 %
|
||
|
||
||T1||/||T2|| : 5.1606
|
||
|
||
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 | | -0.423962 |
|
||
| 3 1 | 2 2 | 6 | | 0.885359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.046526 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.072816 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.045717 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066292 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.074612 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078987 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.050892 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.052051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
Printed all single excitations greater than 0.196348
|
||
|
||
Printed all double excitations greater than 0.038047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0229 %
|
||
|
||
Double Excitation Contribution : 2.9771 %
|
||
|
||
||T1||/||T2|| : 5.7087
|
||
|
||
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 | | -0.984651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051247 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.083481 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.061717 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.081349 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.062862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
Printed all single excitations greater than 0.197000
|
||
|
||
Printed all double excitations greater than 0.034509
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1467522761 3.9933325677
|
||
2 0.2619050680 7.1267994306
|
||
3 0.4076143038 11.0917494305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.614987636657322
|
||
@@ 3 2 -7.499834844771003
|
||
@@ 3 3 -7.354125608910868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5304 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 0.4656 %
|
||
|
||
||T1||/||T2|| : 14.5591
|
||
|
||
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 | | 0.780184 |
|
||
| 3 1 | 2 2 | 6 | | 0.593789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023101 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.034878 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.024811 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027749 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.020760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199530
|
||
|
||
|
||
Printed all double excitations greater than 0.013705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 0.8719 %
|
||
|
||
||T1||/||T2|| : 10.6376
|
||
|
||
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 | | -0.609981 |
|
||
| 3 1 | 2 2 | 6 | | 0.772457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030737 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042634 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028382 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030885 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021422 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025987 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034997 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.023683 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.024221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199122
|
||
|
||
|
||
Printed all double excitations greater than 0.018719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 0.5535 %
|
||
|
||
||T1||/||T2|| : 13.3464
|
||
|
||
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 | | 0.219783 |
|
||
| 3 1 | 3 2 | 7 | | -0.970160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.015738 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.016257 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.031011 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.036281 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.029968 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.026298 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.021480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014943
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4315258758 11.7424164041
|
||
2 0.7185562165 19.5529092829
|
||
3 0.8503257858 23.1385416601
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.330214036878681
|
||
@@ 4 2 -7.043183696249139
|
||
@@ 4 3 -6.911414126957773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5142 %
|
||
|
||
Double Excitation Contribution : 4.4858 %
|
||
|
||
||T1||/||T2|| : 4.6144
|
||
|
||
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 | | 0.977309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.048683 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.047584 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.047584 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.062669 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.076789 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.090252 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.090495 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.067624 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.053803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
Printed all single excitations greater than 0.195463
|
||
|
||
Printed all double excitations greater than 0.042359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2044 %
|
||
|
||
Double Excitation Contribution : 99.7956 %
|
||
|
||
||T1||/||T2|| : 0.0453
|
||
|
||
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 | | 0.045211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
Printed all single excitations greater than 0.009042
|
||
|
||
Printed all double excitations greater than 0.199795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1385 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 | -0.707099 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707115 |
|
||
+=============================================================================+
|
||
|
||
|
||
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 0.4278189156 11.6415448852
|
||
2 0.7179104728 19.5353377026
|
||
3 0.8503285671 23.1386173436
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.333920997104450
|
||
@@ 4 2 -7.043829439964830
|
||
@@ 4 3 -6.911411345638683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4465 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 0.5493 %
|
||
|
||
||T1||/||T2|| : 13.4039
|
||
|
||
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 | | 0.997225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029032 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.039667 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.032854 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.030758 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.026065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.014880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5353 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 : 23.1386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9973 %
|
||
|
||
||T1||/||T2|| : 0.0052
|
||
|
||
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 | | 0.005216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001043
|
||
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
|
||
|
||
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 : -7.7617399127224358
|
||
Iter. 1: Coupled cluster CCSD energy : -7.7694738299637311
|
||
Iter. 2: Coupled cluster CCSD energy : -7.7727739069334874
|
||
Iter. 3: Coupled cluster CCSD energy : -7.7728857488524934
|
||
Iter. 4: Coupled cluster CCSD energy : -7.7729380730883033
|
||
Iter. 5: Coupled cluster CCSD energy : -7.7729403663060141
|
||
Iter. 6: Coupled cluster CCSD energy : -7.7729414371361560
|
||
Iter. 7: Coupled cluster CCSD energy : -7.7729440020136460
|
||
Iter. 8: Coupled cluster CCSD energy : -7.7729440980768114
|
||
Iter. 9: Coupled cluster CCSD energy : -7.7729439953087969
|
||
Iter. 10: Coupled cluster CCSD energy : -7.7729439171743397
|
||
Iter. 11: Coupled cluster CCSD energy : -7.7729439027742915
|
||
Iter. 12: Coupled cluster CCSD energy : -7.7729439076497862
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.772943907650
|
||
Final 2-norm of the CC vector function: 2.57311419D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.7281398792
|
||
|
||
Total RSTAR energy: -7.7617399127
|
||
|
||
Total CCSD energy: -7.7729439076
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.1213536570 3.3022009847
|
||
2 0.2351140522 6.3977788084
|
||
3 0.2629517820 7.1552819676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.651590250695588
|
||
@@ 1 2 -7.537829855418954
|
||
@@ 1 3 -7.509992125689956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7106 %
|
||
|
||
Double Excitation Contribution : 8.2894 %
|
||
|
||
||T1||/||T2|| : 3.3262
|
||
|
||
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 | | 0.880298 |
|
||
| 1 1 | 3 2 | 12 | | -0.329079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.105672 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.159494 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.117480 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097805 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.095804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.191531
|
||
|
||
Printed all double excitations greater than 0.057583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8997 %
|
||
|
||
Double Excitation Contribution : 8.1003 %
|
||
|
||
||T1||/||T2|| : 3.3683
|
||
|
||
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 | | 0.933278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.092934 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162971 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.093916 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.130266 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.191729
|
||
|
||
Printed all double excitations greater than 0.056922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8054 %
|
||
|
||
Double Excitation Contribution : 8.1946 %
|
||
|
||
||T1||/||T2|| : 3.3471
|
||
|
||
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 | | 0.349139 |
|
||
| 1 1 | 3 2 | 12 | | 0.877914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.059324 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.103167 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.066503 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.140724 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.111807 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.104153 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.098972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.191630
|
||
|
||
Printed all double excitations greater than 0.057253
|
||
|
||
--------------------------
|
||
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 0.1077242118 2.9313249167
|
||
2 0.2110193660 5.7421290442
|
||
3 0.2617028124 7.1212957762
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.665219695825747
|
||
@@ 1 2 -7.561924541640821
|
||
@@ 1 3 -7.511241095282500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0069 % / 1.1617 %
|
||
|
||
||T1||/||T2|| : 9.1963
|
||
|
||
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 | | 0.875213 |
|
||
| 1 1 | 2 2 | 11 | | -0.325739 |
|
||
| 1 1 | 3 2 | 12 | | -0.302816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050344 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.047775 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049159 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.043704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0030 % / 1.7458 %
|
||
|
||
||T1||/||T2|| : 7.4956
|
||
|
||
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 | | 0.245354 |
|
||
| 1 1 | 2 2 | 11 | | 0.907644 |
|
||
| 1 1 | 3 2 | 12 | | -0.261017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.078101 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044337 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.055861 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.051973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198244
|
||
|
||
|
||
Printed all double excitations greater than 0.026448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0056 % / 2.1891 %
|
||
|
||
||T1||/||T2|| : 6.6756
|
||
|
||
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 | | 0.372303 |
|
||
| 1 1 | 3 2 | 12 | | 0.897269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.045951 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055671 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.031012 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.070698 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055167 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.053829 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.049099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.197793
|
||
|
||
|
||
Printed all double excitations greater than 0.029629
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1668350974 4.5398139339
|
||
2 0.2712270815 7.3804643227
|
||
3 0.4397204951 11.9654033373
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.606108810293541
|
||
@@ 2 2 -7.501716826154958
|
||
@@ 2 3 -7.333223412543137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2938 %
|
||
|
||
Double Excitation Contribution : 9.7062 %
|
||
|
||
||T1||/||T2|| : 3.0500
|
||
|
||
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 | | 0.849288 |
|
||
| 2 1 | 2 2 | 6 | | 0.424624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.117303 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151303 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110074 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112676 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106009 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.069486 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.074670 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.190046
|
||
|
||
Printed all double excitations greater than 0.062310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3816 %
|
||
|
||
Double Excitation Contribution : 8.6184 %
|
||
|
||
||T1||/||T2|| : 3.2562
|
||
|
||
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 | | -0.426782 |
|
||
| 2 1 | 2 2 | 6 | | 0.855294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.083645 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072176 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113305 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129520 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.117563 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089673 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191187
|
||
|
||
Printed all double excitations greater than 0.058714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8693 %
|
||
|
||
Double Excitation Contribution : 9.1307 %
|
||
|
||
||T1||/||T2|| : 3.1547
|
||
|
||
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 | | -0.952047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.106790 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167064 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.106717 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138432 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.190651
|
||
|
||
Printed all double excitations greater than 0.060434
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1437998738 3.9129936149
|
||
2 0.2565761472 6.9817921212
|
||
3 0.4017198079 10.9313520372
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.629144033864156
|
||
@@ 2 2 -7.516367760425759
|
||
@@ 2 3 -7.371224099761599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 1.5503 %
|
||
|
||
||T1||/||T2|| : 7.9585
|
||
|
||
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 | | 0.788657 |
|
||
| 2 1 | 2 2 | 6 | | 0.576617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043358 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060366 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041910 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047642 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043185 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198440
|
||
|
||
|
||
Printed all double excitations greater than 0.024934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 2.1062 %
|
||
|
||
||T1||/||T2|| : 6.8118
|
||
|
||
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 | | -0.582981 |
|
||
| 2 1 | 2 2 | 6 | | 0.786194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.040664 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055261 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038983 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046789 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042760 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044075 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059703 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.039734 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041654 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197879
|
||
|
||
|
||
Printed all double excitations greater than 0.029050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0046 % / 1.9121 %
|
||
|
||
||T1||/||T2|| : 7.1537
|
||
|
||
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 | | 0.198602 |
|
||
| 2 1 | 3 2 | 7 | | -0.967920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.063630 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071359 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050267 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047904 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198074
|
||
|
||
|
||
Printed all double excitations greater than 0.027688
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1668350974 4.5398139339
|
||
2 0.2712270815 7.3804643227
|
||
3 0.4397204951 11.9654033373
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.606108810293541
|
||
@@ 3 2 -7.501716826154958
|
||
@@ 3 3 -7.333223412543136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2938 %
|
||
|
||
Double Excitation Contribution : 9.7062 %
|
||
|
||
||T1||/||T2|| : 3.0500
|
||
|
||
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 | | 0.849288 |
|
||
| 3 1 | 2 2 | 6 | | 0.424624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.117303 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151303 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110074 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112676 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106009 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.069486 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.074670 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.190046
|
||
|
||
Printed all double excitations greater than 0.062310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3816 %
|
||
|
||
Double Excitation Contribution : 8.6184 %
|
||
|
||
||T1||/||T2|| : 3.2562
|
||
|
||
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 | | -0.426782 |
|
||
| 3 1 | 2 2 | 6 | | 0.855294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.083645 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072176 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113305 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129520 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.117563 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089673 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191187
|
||
|
||
Printed all double excitations greater than 0.058714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8693 %
|
||
|
||
Double Excitation Contribution : 9.1307 %
|
||
|
||
||T1||/||T2|| : 3.1547
|
||
|
||
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 | | -0.952047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.106790 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167064 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.106717 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138432 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.190651
|
||
|
||
Printed all double excitations greater than 0.060434
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1437998738 3.9129936149
|
||
2 0.2565761472 6.9817921212
|
||
3 0.4017198079 10.9313520372
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.629144033864158
|
||
@@ 3 2 -7.516367760425760
|
||
@@ 3 3 -7.371224099761598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 1.5503 %
|
||
|
||
||T1||/||T2|| : 7.9585
|
||
|
||
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 | | 0.788657 |
|
||
| 3 1 | 2 2 | 6 | | 0.576617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043358 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060366 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041910 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047642 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043185 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198440
|
||
|
||
|
||
Printed all double excitations greater than 0.024934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 2.1062 %
|
||
|
||
||T1||/||T2|| : 6.8118
|
||
|
||
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 | | -0.582981 |
|
||
| 3 1 | 2 2 | 6 | | 0.786194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.040664 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055261 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038983 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046789 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042760 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044075 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059703 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.039734 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041654 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197879
|
||
|
||
|
||
Printed all double excitations greater than 0.029050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0046 % / 1.9121 %
|
||
|
||
||T1||/||T2|| : 7.1537
|
||
|
||
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 | | 0.198602 |
|
||
| 3 1 | 3 2 | 7 | | -0.967920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.063630 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071359 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050267 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047904 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198074
|
||
|
||
|
||
Printed all double excitations greater than 0.027688
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4164279320 11.3315804534
|
||
2 0.5558618145 15.1257694013
|
||
3 0.6664489565 18.1349986117
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.356515975648946
|
||
@@ 4 2 -7.217082093176238
|
||
@@ 4 3 -7.106494951148943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5057 %
|
||
|
||
Double Excitation Contribution : 13.4943 %
|
||
|
||
||T1||/||T2|| : 2.5319
|
||
|
||
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 | | 0.930081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.075186 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.102704 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.102704 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.136042 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.079845 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.079845 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105927 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.143862 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.106766 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.108362 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.101274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.186017
|
||
|
||
Printed all double excitations greater than 0.073469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3662 %
|
||
|
||
Double Excitation Contribution : 96.6338 %
|
||
|
||
||T1||/||T2|| : 0.1866
|
||
|
||
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 | | -0.183466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.430245 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.462081 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.462081 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.400293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8978
|
||
|
||
Printed all single excitations greater than 0.036694
|
||
|
||
Printed all double excitations greater than 0.196605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1350 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 | -0.655317 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.245449 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.655317 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.245449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
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 0.4197172232 11.4210866206
|
||
2 0.5326604466 14.4944280666
|
||
3 0.6713743016 18.2690240688
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.353226684430039
|
||
@@ 4 2 -7.240283461022756
|
||
@@ 4 3 -7.101569606077859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 2.0567 %
|
||
|
||
||T1||/||T2|| : 6.8944
|
||
|
||
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 | | 0.989642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.060104 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078962 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058090 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.057117 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.197929
|
||
|
||
|
||
Printed all double excitations greater than 0.028709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0105 % / 99.9895 %
|
||
|
||
||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 | -0.417529 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.468820 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.468820 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.459246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9082
|
||
|
||
|
||
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 : 18.2690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0046 % / 99.7117 %
|
||
|
||
||T1||/||T2|| : 0.0533
|
||
|
||
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 | | 0.053261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.653356 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.242238 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.653357 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.242216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.010652
|
||
|
||
|
||
Printed all double excitations greater than 0.199716
|
||
|
||
|
||
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 : -7.7729439076497862
|
||
Iter. 1: Coupled cluster CC3 energy : -7.7730095009160181
|
||
Iter. 2: Coupled cluster CC3 energy : -7.7730232755136148
|
||
Iter. 3: Coupled cluster CC3 energy : -7.7730282138058602
|
||
Iter. 4: Coupled cluster CC3 energy : -7.7730288353873886
|
||
Iter. 5: Coupled cluster CC3 energy : -7.7730287916068352
|
||
Iter. 6: Coupled cluster CC3 energy : -7.7730286961746193
|
||
Iter. 7: Coupled cluster CC3 energy : -7.7730286565303635
|
||
Iter. 8: Coupled cluster CC3 energy : -7.7730286547458274
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.773028654746
|
||
Final 2-norm of the CC vector function: 3.15831461D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.7281398792
|
||
|
||
Total RSTAR energy: -7.7729439076
|
||
|
||
Total CC3 energy: -7.7730286547
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.262952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1211061922 3.2954671255
|
||
2 0.2350180541 6.3951665651
|
||
3 0.2628809187 7.1533536809
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.651922462571658
|
||
@@ 1 2 -7.538010600691586
|
||
@@ 1 3 -7.510147736019927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5554 %
|
||
|
||
Double Excitation Contribution : 8.4446 %
|
||
|
||
||T1||/||T2|| : 3.2927
|
||
|
||
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 | | 0.879319 |
|
||
| 1 1 | 3 2 | 12 | | -0.328826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107059 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161385 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118613 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097988 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.096133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.191369
|
||
|
||
Printed all double excitations greater than 0.058119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7924 %
|
||
|
||
Double Excitation Contribution : 8.2076 %
|
||
|
||
||T1||/||T2|| : 3.3442
|
||
|
||
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 | | 0.932483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.094062 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164347 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094627 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.130742 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.191617
|
||
|
||
Printed all double excitations greater than 0.057298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6770 %
|
||
|
||
Double Excitation Contribution : 8.3230 %
|
||
|
||
||T1||/||T2|| : 3.3189
|
||
|
||
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 | | 0.349363 |
|
||
| 1 1 | 3 2 | 12 | | 0.877350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.060050 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.104463 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.066951 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142143 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.112880 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.104493 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.099220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.191496
|
||
|
||
Printed all double excitations greater than 0.057699
|
||
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= 0.262881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121106 3.295467
|
||
2 0.235018 6.395167
|
||
3 0.262881 7.153354
|
||
|
||
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 -7.510147734689423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5554 %
|
||
|
||
Double Excitation Contribution : 8.4446 %
|
||
|
||
||T1||/||T2|| : 3.2927
|
||
|
||
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 | | 0.879319 |
|
||
| 1 1 | 3 2 | 12 | | -0.328826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107059 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161385 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118613 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097988 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.096133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.191369
|
||
|
||
Printed all double excitations greater than 0.058119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7924 %
|
||
|
||
Double Excitation Contribution : 8.2076 %
|
||
|
||
||T1||/||T2|| : 3.3442
|
||
|
||
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 | | 0.932483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.094062 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164347 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094627 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.130742 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.191617
|
||
|
||
Printed all double excitations greater than 0.057298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6770 %
|
||
|
||
Double Excitation Contribution : 8.3230 %
|
||
|
||
||T1||/||T2|| : 3.3189
|
||
|
||
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 | | 0.349363 |
|
||
| 1 1 | 3 2 | 12 | | 0.877350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.060050 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.104463 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.066951 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142143 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.112880 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.104493 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.099220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.191496
|
||
|
||
Printed all double excitations greater than 0.057699
|
||
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= 0.235018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121107 3.295497
|
||
2 0.235018 6.395170
|
||
|
||
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 -7.538010463428525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5554 %
|
||
|
||
Double Excitation Contribution : 8.4446 %
|
||
|
||
||T1||/||T2|| : 3.2927
|
||
|
||
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 | | 0.879320 |
|
||
| 1 1 | 3 2 | 12 | | -0.328827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107059 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161384 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118613 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097988 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.096133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.191369
|
||
|
||
Printed all double excitations greater than 0.058119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7924 %
|
||
|
||
Double Excitation Contribution : 8.2076 %
|
||
|
||
||T1||/||T2|| : 3.3442
|
||
|
||
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 | | 0.932484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.094062 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164347 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094628 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.130742 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.110753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.191617
|
||
|
||
Printed all double excitations greater than 0.057298
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121114 3.295692
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.651914211613165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5593 %
|
||
|
||
Double Excitation Contribution : 8.4407 %
|
||
|
||
||T1||/||T2|| : 3.2935
|
||
|
||
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 | | 0.879344 |
|
||
| 1 1 | 3 2 | 12 | | -0.328826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.107000 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161334 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118590 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097992 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.096136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.191373
|
||
|
||
Printed all double excitations greater than 0.058106
|
||
|
||
--------------------------
|
||
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= 0.261703
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1077603994 2.9323096312
|
||
2 0.2110431414 5.7427760047
|
||
3 0.2616373057 7.1195132503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.665268255328519
|
||
@@ 1 2 -7.561985513375181
|
||
@@ 1 3 -7.511391349001566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0072 % / 1.1805 %
|
||
|
||
||T1||/||T2|| : 9.1214
|
||
|
||
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 | | 0.875144 |
|
||
| 1 1 | 2 2 | 11 | | -0.325243 |
|
||
| 1 1 | 3 2 | 12 | | -0.303255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050930 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048267 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049425 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.043776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 1.7729 %
|
||
|
||
||T1||/||T2|| : 7.4369
|
||
|
||
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 | | 0.244679 |
|
||
| 1 1 | 2 2 | 11 | | 0.907762 |
|
||
| 1 1 | 3 2 | 12 | | -0.260591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.079063 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026823 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044666 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.056017 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198216
|
||
|
||
|
||
Printed all double excitations greater than 0.026653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7664 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 2.2277 %
|
||
|
||
||T1||/||T2|| : 6.6160
|
||
|
||
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 | | 0.372438 |
|
||
| 1 1 | 3 2 | 12 | | 0.896980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.046397 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056527 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.031199 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071494 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055729 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.054046 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.049256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.197754
|
||
|
||
|
||
Printed all double excitations greater than 0.029890
|
||
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= 0.261637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107760 2.932310
|
||
2 0.211043 5.742776
|
||
3 0.261637 7.119513
|
||
|
||
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 -7.511391351200795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0072 % / 1.1805 %
|
||
|
||
||T1||/||T2|| : 9.1214
|
||
|
||
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 | | 0.875144 |
|
||
| 1 1 | 2 2 | 11 | | -0.325243 |
|
||
| 1 1 | 3 2 | 12 | | -0.303255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050930 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048267 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049425 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.043776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 1.7729 %
|
||
|
||
||T1||/||T2|| : 7.4369
|
||
|
||
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 | | 0.244679 |
|
||
| 1 1 | 2 2 | 11 | | 0.907762 |
|
||
| 1 1 | 3 2 | 12 | | -0.260591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.079063 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026823 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044666 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.056017 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198216
|
||
|
||
|
||
Printed all double excitations greater than 0.026653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7664 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 2.2277 %
|
||
|
||
||T1||/||T2|| : 6.6160
|
||
|
||
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 | | 0.372438 |
|
||
| 1 1 | 3 2 | 12 | | 0.896980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.046397 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056527 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.031199 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071494 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055729 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.054046 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.049256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.197754
|
||
|
||
|
||
Printed all double excitations greater than 0.029890
|
||
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= 0.211043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107759 2.932261
|
||
2 0.211042 5.742737
|
||
|
||
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 -7.561986957272804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0072 % / 1.1805 %
|
||
|
||
||T1||/||T2|| : 9.1214
|
||
|
||
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 | | 0.875145 |
|
||
| 1 1 | 2 2 | 11 | | -0.325241 |
|
||
| 1 1 | 3 2 | 12 | | -0.303256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050930 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048267 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049425 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.043776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 1.7728 %
|
||
|
||
||T1||/||T2|| : 7.4369
|
||
|
||
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 | | 0.244673 |
|
||
| 1 1 | 2 2 | 11 | | 0.907764 |
|
||
| 1 1 | 3 2 | 12 | | -0.260589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.079063 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026823 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044666 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.056017 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198216
|
||
|
||
|
||
Printed all double excitations greater than 0.026653
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.107759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107755 2.932165
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.665273554204696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0072 % / 1.1805 %
|
||
|
||
||T1||/||T2|| : 9.1214
|
||
|
||
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 | | 0.875145 |
|
||
| 1 1 | 2 2 | 11 | | -0.325241 |
|
||
| 1 1 | 3 2 | 12 | | -0.303256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050930 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048267 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049425 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.043776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021796
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.439720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1666719139 4.5353734849
|
||
2 0.2710966341 7.3769146678
|
||
3 0.4396385573 11.9631736975
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.606356740891423
|
||
@@ 2 2 -7.501932020673802
|
||
@@ 2 3 -7.333390097396373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1437 %
|
||
|
||
Double Excitation Contribution : 9.8563 %
|
||
|
||
||T1||/||T2|| : 3.0242
|
||
|
||
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 | | 0.848168 |
|
||
| 2 1 | 2 2 | 6 | | 0.425090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118759 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152678 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110855 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112912 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106199 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070580 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075661 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189888
|
||
|
||
Printed all double excitations greater than 0.062789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2478 %
|
||
|
||
Double Excitation Contribution : 8.7522 %
|
||
|
||
||T1||/||T2|| : 3.2289
|
||
|
||
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 | | -0.427490 |
|
||
| 2 1 | 2 2 | 6 | | 0.854158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084533 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072647 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114881 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130746 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118354 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089824 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.191047
|
||
|
||
Printed all double excitations greater than 0.059168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7300 %
|
||
|
||
Double Excitation Contribution : 9.2700 %
|
||
|
||
||T1||/||T2|| : 3.1285
|
||
|
||
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 | | -0.951311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108263 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.168867 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107606 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138857 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.190505
|
||
|
||
Printed all double excitations greater than 0.060893
|
||
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= 0.439639
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166672 4.535374
|
||
2 0.271097 7.376915
|
||
3 0.439639 11.963174
|
||
|
||
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 -7.333390095497364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1437 %
|
||
|
||
Double Excitation Contribution : 9.8563 %
|
||
|
||
||T1||/||T2|| : 3.0242
|
||
|
||
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 | | 0.848168 |
|
||
| 2 1 | 2 2 | 6 | | 0.425090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118759 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152678 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110855 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112912 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106199 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070580 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075661 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189888
|
||
|
||
Printed all double excitations greater than 0.062789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2478 %
|
||
|
||
Double Excitation Contribution : 8.7522 %
|
||
|
||
||T1||/||T2|| : 3.2289
|
||
|
||
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 | | -0.427490 |
|
||
| 2 1 | 2 2 | 6 | | 0.854158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084533 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072647 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114881 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130746 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118354 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089824 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.191047
|
||
|
||
Printed all double excitations greater than 0.059168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7300 %
|
||
|
||
Double Excitation Contribution : 9.2700 %
|
||
|
||
||T1||/||T2|| : 3.1285
|
||
|
||
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 | | -0.951311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108263 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.168867 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107606 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138857 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.190505
|
||
|
||
Printed all double excitations greater than 0.060893
|
||
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= 0.271097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166678 4.535544
|
||
2 0.271102 7.377052
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.501926981379117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1484 %
|
||
|
||
Double Excitation Contribution : 9.8516 %
|
||
|
||
||T1||/||T2|| : 3.0250
|
||
|
||
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 | | 0.848202 |
|
||
| 2 1 | 2 2 | 6 | | 0.425078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118702 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152628 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110831 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112909 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106207 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070549 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075626 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189893
|
||
|
||
Printed all double excitations greater than 0.062774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2518 %
|
||
|
||
Double Excitation Contribution : 8.7482 %
|
||
|
||
||T1||/||T2|| : 3.2297
|
||
|
||
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 | | -0.427473 |
|
||
| 2 1 | 2 2 | 6 | | 0.854190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084504 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072627 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114843 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130698 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118325 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089823 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.191052
|
||
|
||
Printed all double excitations greater than 0.059155
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.166678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166682 4.535651
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.606346534991654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1484 %
|
||
|
||
Double Excitation Contribution : 9.8516 %
|
||
|
||
||T1||/||T2|| : 3.0250
|
||
|
||
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 | | 0.848202 |
|
||
| 2 1 | 2 2 | 6 | | 0.425078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118702 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152628 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110831 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112909 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106207 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070549 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075626 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189893
|
||
|
||
Printed all double excitations greater than 0.062774
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.401720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1437596785 3.9118998448
|
||
2 0.2565188933 6.9802341618
|
||
3 0.4016455978 10.9293326780
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.629268976275378
|
||
@@ 2 2 -7.516509761477173
|
||
@@ 2 3 -7.371383056943492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.5774 %
|
||
|
||
||T1||/||T2|| : 7.8884
|
||
|
||
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 | | 0.788320 |
|
||
| 2 1 | 2 2 | 6 | | 0.576850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043975 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060996 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042298 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047812 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043310 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198412
|
||
|
||
|
||
Printed all double excitations greater than 0.025152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 2.1404 %
|
||
|
||
||T1||/||T2|| : 6.7558
|
||
|
||
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 | | -0.582976 |
|
||
| 2 1 | 2 2 | 6 | | 0.786001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041251 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055839 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046980 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042905 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060278 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041778 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197844
|
||
|
||
|
||
Printed all double excitations greater than 0.029285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0048 % / 1.9508 %
|
||
|
||
||T1||/||T2|| : 7.0806
|
||
|
||
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 | | 0.198296 |
|
||
| 2 1 | 3 2 | 7 | | -0.967789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.064610 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072126 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050694 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.048060 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198035
|
||
|
||
|
||
Printed all double excitations greater than 0.027968
|
||
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= 0.401646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143760 3.911900
|
||
2 0.256519 6.980234
|
||
3 0.401646 10.929333
|
||
|
||
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 -7.371383058833617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.5774 %
|
||
|
||
||T1||/||T2|| : 7.8884
|
||
|
||
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 | | 0.788320 |
|
||
| 2 1 | 2 2 | 6 | | 0.576850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043975 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060996 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042298 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047812 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043310 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198412
|
||
|
||
|
||
Printed all double excitations greater than 0.025152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 2.1404 %
|
||
|
||
||T1||/||T2|| : 6.7558
|
||
|
||
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 | | -0.582976 |
|
||
| 2 1 | 2 2 | 6 | | 0.786001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041251 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055839 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046980 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042905 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060278 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041778 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197844
|
||
|
||
|
||
Printed all double excitations greater than 0.029285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0048 % / 1.9508 %
|
||
|
||
||T1||/||T2|| : 7.0806
|
||
|
||
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 | | 0.198296 |
|
||
| 2 1 | 3 2 | 7 | | -0.967789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.064610 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072126 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050694 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.048060 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198035
|
||
|
||
|
||
Printed all double excitations greater than 0.027968
|
||
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= 0.256519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143757 3.911817
|
||
2 0.256515 6.980128
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.516513662948158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.5775 %
|
||
|
||
||T1||/||T2|| : 7.8884
|
||
|
||
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 | | 0.788331 |
|
||
| 2 1 | 2 2 | 6 | | 0.576836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043976 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060997 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042299 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047813 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043311 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198412
|
||
|
||
|
||
Printed all double excitations greater than 0.025152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 2.1403 %
|
||
|
||
||T1||/||T2|| : 6.7559
|
||
|
||
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 | | -0.582960 |
|
||
| 2 1 | 2 2 | 6 | | 0.786012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041250 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055837 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046979 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042904 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060279 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041779 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197844
|
||
|
||
|
||
Printed all double excitations greater than 0.029285
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143754 3.911758
|
||
|
||
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 -7.629274195736205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.5775 %
|
||
|
||
||T1||/||T2|| : 7.8884
|
||
|
||
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 | | 0.788331 |
|
||
| 2 1 | 2 2 | 6 | | 0.576836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043976 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060997 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042299 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047813 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043311 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198412
|
||
|
||
|
||
Printed all double excitations greater than 0.025152
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.439720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1666719139 4.5353734849
|
||
2 0.2710966341 7.3769146678
|
||
3 0.4396385573 11.9631736975
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.606356740891422
|
||
@@ 3 2 -7.501932020673804
|
||
@@ 3 3 -7.333390097396373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1437 %
|
||
|
||
Double Excitation Contribution : 9.8563 %
|
||
|
||
||T1||/||T2|| : 3.0242
|
||
|
||
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 | | 0.848168 |
|
||
| 3 1 | 2 2 | 6 | | 0.425090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118759 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152678 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110855 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112912 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106199 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070580 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075661 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189888
|
||
|
||
Printed all double excitations greater than 0.062789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2478 %
|
||
|
||
Double Excitation Contribution : 8.7522 %
|
||
|
||
||T1||/||T2|| : 3.2289
|
||
|
||
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 | | -0.427490 |
|
||
| 3 1 | 2 2 | 6 | | 0.854158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084533 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072647 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114881 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130746 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118354 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089824 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.191047
|
||
|
||
Printed all double excitations greater than 0.059168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7300 %
|
||
|
||
Double Excitation Contribution : 9.2700 %
|
||
|
||
||T1||/||T2|| : 3.1285
|
||
|
||
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 | | -0.951311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108263 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.168867 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107606 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138857 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.190505
|
||
|
||
Printed all double excitations greater than 0.060893
|
||
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= 0.439639
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166672 4.535374
|
||
2 0.271097 7.376915
|
||
3 0.439639 11.963174
|
||
|
||
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 -7.333390095497364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1437 %
|
||
|
||
Double Excitation Contribution : 9.8563 %
|
||
|
||
||T1||/||T2|| : 3.0242
|
||
|
||
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 | | 0.848168 |
|
||
| 3 1 | 2 2 | 6 | | 0.425090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118759 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152678 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110855 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112912 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106199 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070580 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075661 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189888
|
||
|
||
Printed all double excitations greater than 0.062789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2478 %
|
||
|
||
Double Excitation Contribution : 8.7522 %
|
||
|
||
||T1||/||T2|| : 3.2289
|
||
|
||
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 | | -0.427490 |
|
||
| 3 1 | 2 2 | 6 | | 0.854158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084533 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072647 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114881 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130746 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118354 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089824 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.191047
|
||
|
||
Printed all double excitations greater than 0.059168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7300 %
|
||
|
||
Double Excitation Contribution : 9.2700 %
|
||
|
||
||T1||/||T2|| : 3.1285
|
||
|
||
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 | | -0.951311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.108263 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.168867 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107606 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.138857 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.190505
|
||
|
||
Printed all double excitations greater than 0.060893
|
||
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= 0.271097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166678 4.535544
|
||
2 0.271102 7.377052
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.501926981379118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1484 %
|
||
|
||
Double Excitation Contribution : 9.8516 %
|
||
|
||
||T1||/||T2|| : 3.0250
|
||
|
||
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 | | 0.848202 |
|
||
| 3 1 | 2 2 | 6 | | 0.425078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118702 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152628 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110831 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112909 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106207 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070549 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075626 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189893
|
||
|
||
Printed all double excitations greater than 0.062774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2518 %
|
||
|
||
Double Excitation Contribution : 8.7482 %
|
||
|
||
||T1||/||T2|| : 3.2297
|
||
|
||
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 | | -0.427473 |
|
||
| 3 1 | 2 2 | 6 | | 0.854190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.084504 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.072627 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114843 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130698 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118325 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089823 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.099212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.191052
|
||
|
||
Printed all double excitations greater than 0.059155
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.166678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166682 4.535651
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.606346534991654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1484 %
|
||
|
||
Double Excitation Contribution : 9.8516 %
|
||
|
||
||T1||/||T2|| : 3.0250
|
||
|
||
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 | | 0.848202 |
|
||
| 3 1 | 2 2 | 6 | | 0.425078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.118702 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152628 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110831 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.112909 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.106207 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.070549 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.075626 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.189893
|
||
|
||
Printed all double excitations greater than 0.062774
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.401720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1437596785 3.9118998448
|
||
2 0.2565188933 6.9802341618
|
||
3 0.4016455978 10.9293326780
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.629268976275378
|
||
@@ 3 2 -7.516509761477175
|
||
@@ 3 3 -7.371383056943492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.5774 %
|
||
|
||
||T1||/||T2|| : 7.8884
|
||
|
||
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 | | 0.788320 |
|
||
| 3 1 | 2 2 | 6 | | 0.576850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043975 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060996 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042298 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047812 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043310 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198412
|
||
|
||
|
||
Printed all double excitations greater than 0.025152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 2.1404 %
|
||
|
||
||T1||/||T2|| : 6.7558
|
||
|
||
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 | | -0.582976 |
|
||
| 3 1 | 2 2 | 6 | | 0.786001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041251 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055839 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046980 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042905 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060278 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041778 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197844
|
||
|
||
|
||
Printed all double excitations greater than 0.029285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0048 % / 1.9508 %
|
||
|
||
||T1||/||T2|| : 7.0806
|
||
|
||
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 | | 0.198296 |
|
||
| 3 1 | 3 2 | 7 | | -0.967789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.064610 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072126 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050694 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.048060 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198035
|
||
|
||
|
||
Printed all double excitations greater than 0.027968
|
||
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= 0.401646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143760 3.911900
|
||
2 0.256519 6.980234
|
||
3 0.401646 10.929333
|
||
|
||
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 -7.371383058833617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.5774 %
|
||
|
||
||T1||/||T2|| : 7.8884
|
||
|
||
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 | | 0.788320 |
|
||
| 3 1 | 2 2 | 6 | | 0.576850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043975 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060996 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042298 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047812 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043310 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198412
|
||
|
||
|
||
Printed all double excitations greater than 0.025152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 2.1404 %
|
||
|
||
||T1||/||T2|| : 6.7558
|
||
|
||
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 | | -0.582976 |
|
||
| 3 1 | 2 2 | 6 | | 0.786001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041251 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055839 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046980 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042905 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060278 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041778 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197844
|
||
|
||
|
||
Printed all double excitations greater than 0.029285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0048 % / 1.9508 %
|
||
|
||
||T1||/||T2|| : 7.0806
|
||
|
||
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 | | 0.198296 |
|
||
| 3 1 | 3 2 | 7 | | -0.967789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.064610 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.072126 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050694 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.048060 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.046929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198035
|
||
|
||
|
||
Printed all double excitations greater than 0.027968
|
||
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= 0.256519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143757 3.911817
|
||
2 0.256515 6.980128
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.516513662948159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.5775 %
|
||
|
||
||T1||/||T2|| : 7.8884
|
||
|
||
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 | | 0.788331 |
|
||
| 3 1 | 2 2 | 6 | | 0.576836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043976 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060997 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042299 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047813 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043311 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198412
|
||
|
||
|
||
Printed all double excitations greater than 0.025152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 2.1403 %
|
||
|
||
||T1||/||T2|| : 6.7559
|
||
|
||
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 | | -0.582960 |
|
||
| 3 1 | 2 2 | 6 | | 0.786012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.041250 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.055837 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039336 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046979 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042904 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044632 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060279 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040086 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041779 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.036447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197844
|
||
|
||
|
||
Printed all double excitations greater than 0.029285
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143754 3.911758
|
||
|
||
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 -7.629274195736205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0042 % / 1.5775 %
|
||
|
||
||T1||/||T2|| : 7.8884
|
||
|
||
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 | | 0.788331 |
|
||
| 3 1 | 2 2 | 6 | | 0.576836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043976 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060997 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042299 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047813 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.043311 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198412
|
||
|
||
|
||
Printed all double excitations greater than 0.025152
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.666449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4160253226 11.3206248949
|
||
2 0.5494572704 14.9514928916
|
||
3 0.6597571819 17.9529061614
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.357003332123517
|
||
@@ 4 2 -7.223571384355094
|
||
@@ 4 3 -7.113271472867357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0631 %
|
||
|
||
Double Excitation Contribution : 13.9369 %
|
||
|
||
||T1||/||T2|| : 2.4850
|
||
|
||
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 | | 0.927698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.078894 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.106931 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.106931 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.140141 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.081526 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.081526 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106064 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.144251 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.106537 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.108194 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.100812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.185540
|
||
|
||
Printed all double excitations greater than 0.074664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6406 %
|
||
|
||
Double Excitation Contribution : 96.3594 %
|
||
|
||
||T1||/||T2|| : 0.1944
|
||
|
||
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 | | -0.190799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.432095 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.462160 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.462160 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8993
|
||
|
||
Printed all single excitations greater than 0.038161
|
||
|
||
Printed all double excitations greater than 0.196326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9529 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 | -0.656670 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.242076 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.656670 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.242076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
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= 0.659757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416026 11.320643
|
||
2 0.549468 14.951776
|
||
3 0.659768 17.953205
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.113260485801777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0636 %
|
||
|
||
Double Excitation Contribution : 13.9364 %
|
||
|
||
||T1||/||T2|| : 2.4850
|
||
|
||
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 | | 0.927701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.078887 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.106924 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.106924 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.140135 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.081524 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.081524 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106067 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.144253 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.106538 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.108195 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.100813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.185541
|
||
|
||
Printed all double excitations greater than 0.074663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6401 %
|
||
|
||
Double Excitation Contribution : 96.3599 %
|
||
|
||
||T1||/||T2|| : 0.1944
|
||
|
||
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 | | -0.190786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.432096 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.462162 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.462162 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8993
|
||
|
||
Printed all single excitations greater than 0.038158
|
||
|
||
Printed all double excitations greater than 0.196326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9532 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 | -0.656670 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.242076 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.656670 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.242076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
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= 0.549468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416037 11.320934
|
||
2 0.549634 14.956291
|
||
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= 0.549634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416037 11.320934
|
||
2 0.549633 14.956284
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.223395317597891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0746 %
|
||
|
||
Double Excitation Contribution : 13.9254 %
|
||
|
||
||T1||/||T2|| : 2.4862
|
||
|
||
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 | | 0.927760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.078775 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.106808 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.106808 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.140040 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.081487 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.081487 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106068 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.144256 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.106527 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.108209 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.100849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.185553
|
||
|
||
Printed all double excitations greater than 0.074634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6322 %
|
||
|
||
Double Excitation Contribution : 96.3678 %
|
||
|
||
||T1||/||T2|| : 0.1941
|
||
|
||
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 | | -0.190579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.432104 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.462184 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.462184 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.398079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8993
|
||
|
||
Printed all single excitations greater than 0.038117
|
||
|
||
Printed all double excitations greater than 0.196334
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.416037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416049 11.321263
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.356979893939147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0816 %
|
||
|
||
Double Excitation Contribution : 13.9184 %
|
||
|
||
||T1||/||T2|| : 2.4869
|
||
|
||
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 | | 0.927798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.078723 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.106761 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.106761 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.140003 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.081473 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.081473 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106028 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.144220 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.106500 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.108210 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.100855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.185560
|
||
|
||
Printed all double excitations greater than 0.074615
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.671374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4196586554 11.4194929101
|
||
2 0.5261603598 14.3175517062
|
||
3 0.6646898763 18.0871316045
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.353369999309272
|
||
@@ 4 2 -7.246868294959783
|
||
@@ 4 3 -7.108338778445784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.0946 %
|
||
|
||
||T1||/||T2|| : 6.8302
|
||
|
||
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 | | 0.989449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.061034 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079855 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058630 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.057302 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.197890
|
||
|
||
|
||
Printed all double excitations greater than 0.028973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0104 % / 99.9896 %
|
||
|
||
||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 | -0.420094 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.470102 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.470102 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.458859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9105
|
||
|
||
|
||
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 : 18.0871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 99.7066 %
|
||
|
||
||T1||/||T2|| : 0.0538
|
||
|
||
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 | | 0.053728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.654696 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.238818 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.654692 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.238814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.010746
|
||
|
||
|
||
Printed all double excitations greater than 0.199711
|
||
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= 0.664690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419658 11.419488
|
||
2 0.526171 14.317837
|
||
3 0.664701 18.087430
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.108327809913637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.0946 %
|
||
|
||
||T1||/||T2|| : 6.8302
|
||
|
||
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 | | 0.989449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.061034 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079855 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058630 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.057302 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.197890
|
||
|
||
|
||
Printed all double excitations greater than 0.028973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0104 % / 99.9896 %
|
||
|
||
||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 | -0.420094 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.470102 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.470102 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.458859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9105
|
||
|
||
|
||
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 : 18.0874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0047 % / 99.7066 %
|
||
|
||
||T1||/||T2|| : 0.0538
|
||
|
||
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 | | 0.053726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.654696 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.238818 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.654692 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.238814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.010745
|
||
|
||
|
||
Printed all double excitations greater than 0.199711
|
||
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= 0.526171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419655 11.419384
|
||
2 0.526380 14.323528
|
||
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= 0.526380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419655 11.419384
|
||
2 0.526380 14.323520
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.246648970439870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.0946 %
|
||
|
||
||T1||/||T2|| : 6.8302
|
||
|
||
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 | | 0.989449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.061034 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079855 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058630 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.057302 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.197890
|
||
|
||
|
||
Printed all double excitations greater than 0.028973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0104 % / 99.9896 %
|
||
|
||
||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 | -0.420068 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.470090 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.470090 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.458840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9105
|
||
|
||
|
||
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= 0.419655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419652 11.419309
|
||
|
||
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 -7.353376774028100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.0946 %
|
||
|
||
||T1||/||T2|| : 6.8302
|
||
|
||
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 | | 0.989449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.061034 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079855 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058630 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.057302 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.197890
|
||
|
||
|
||
Printed all double excitations greater than 0.028973
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.7281398792
|
||
Total MP2 energy: -7.7616263462
|
||
Total CC2 energy: -7.7617399127
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1289690 | 3.50942 | 28305.422 | 96.90 |
|
||
| ^1A1 | 2 | 0.2447750 | 6.66067 | 53721.913 | 96.88 |
|
||
| ^1A1 | 3 | 0.2687525 | 7.31313 | 58984.352 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1086879 | 2.95755 | 23854.226 | 99.53 |
|
||
| ^3A1 | 2 | 0.2149272 | 5.84847 | 47171.073 | 99.32 |
|
||
| ^3A1 | 3 | 0.2677188 | 7.28500 | 58757.479 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1758850 | 4.78607 | 38602.286 | 95.84 |
|
||
| ^1B1 | 2 | 0.2780542 | 7.56624 | 61025.851 | 96.38 |
|
||
| ^1B1 | 3 | 0.4506233 | 12.26208 | 98900.387 | 97.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1467523 | 3.99333 | 32208.401 | 99.53 |
|
||
| ^3B1 | 2 | 0.2619051 | 7.12680 | 57481.518 | 99.12 |
|
||
| ^3B1 | 3 | 0.4076143 | 11.09175 | 89460.998 | 99.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1758850 | 4.78607 | 38602.286 | 95.84 |
|
||
| ^1B2 | 2 | 0.2780542 | 7.56624 | 61025.851 | 96.38 |
|
||
| ^1B2 | 3 | 0.4506233 | 12.26208 | 98900.387 | 97.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1467523 | 3.99333 | 32208.401 | 99.53 |
|
||
| ^3B2 | 2 | 0.2619051 | 7.12680 | 57481.518 | 99.12 |
|
||
| ^3B2 | 3 | 0.4076143 | 11.09175 | 89460.998 | 99.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4315259 | 11.74242 | 94708.982 | 95.51 |
|
||
| ^1A2 | 2 | 0.7185562 | 19.55291 | 157704.859 | 0.20 |
|
||
| ^1A2 | 3 | 0.8503258 | 23.13854 | 186624.937 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4278189 | 11.64154 | 93895.398 | 99.45 |
|
||
| ^3A2 | 2 | 0.7179105 | 19.53534 | 157563.135 | 0.00 |
|
||
| ^3A2 | 3 | 0.8503286 | 23.13862 | 186625.547 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.6327709187
|
||
2 ^1A1 -7.5169648656
|
||
3 ^1A1 -7.4929874279
|
||
1 ^3A1 -7.6530520592
|
||
2 ^3A1 -7.5468126892
|
||
3 ^3A1 -7.4940211381
|
||
1 ^1B1 -7.5858549551
|
||
2 ^1B1 -7.4836856728
|
||
3 ^1B1 -7.3111165882
|
||
1 ^3B1 -7.6149876367
|
||
2 ^3B1 -7.4998348448
|
||
3 ^3B1 -7.3541256089
|
||
1 ^1B2 -7.5858549551
|
||
2 ^1B2 -7.4836856728
|
||
3 ^1B2 -7.3111165882
|
||
1 ^3B2 -7.6149876367
|
||
2 ^3B2 -7.4998348448
|
||
3 ^3B2 -7.3541256089
|
||
1 ^1A2 -7.3302140369
|
||
2 ^1A2 -7.0431836962
|
||
3 ^1A2 -6.9114141270
|
||
1 ^3A2 -7.3339209971
|
||
2 ^3A2 -7.0438294400
|
||
3 ^3A2 -6.9114113456
|
||
|
||
|
||
Total SCF energy: -7.7281398792
|
||
Total RSTAR energy: -7.7617399127
|
||
Total CCSD energy: -7.7729439076
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1213537 | 3.30220 | 26634.049 | 91.71 |
|
||
| ^1A1 | 2 | 0.2351141 | 6.39778 | 51601.569 | 91.90 |
|
||
| ^1A1 | 3 | 0.2629518 | 7.15528 | 57711.245 | 91.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1077242 | 2.93132 | 23642.731 | 98.83 |
|
||
| ^3A1 | 2 | 0.2110194 | 5.74213 | 46313.397 | 98.25 |
|
||
| ^3A1 | 3 | 0.2617028 | 7.12130 | 57437.128 | 97.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1668351 | 4.53981 | 36616.071 | 90.29 |
|
||
| ^1B1 | 2 | 0.2712271 | 7.38046 | 59527.463 | 91.38 |
|
||
| ^1B1 | 3 | 0.4397205 | 11.96540 | 96507.493 | 90.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1437999 | 3.91299 | 31560.424 | 98.45 |
|
||
| ^3B1 | 2 | 0.2565761 | 6.98179 | 56311.955 | 97.89 |
|
||
| ^3B1 | 3 | 0.4017198 | 10.93135 | 88167.306 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1668351 | 4.53981 | 36616.071 | 90.29 |
|
||
| ^1B2 | 2 | 0.2712271 | 7.38046 | 59527.463 | 91.38 |
|
||
| ^1B2 | 3 | 0.4397205 | 11.96540 | 96507.493 | 90.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1437999 | 3.91299 | 31560.424 | 98.45 |
|
||
| ^3B2 | 2 | 0.2565761 | 6.98179 | 56311.955 | 97.89 |
|
||
| ^3B2 | 3 | 0.4017198 | 10.93135 | 88167.306 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4164279 | 11.33158 | 91395.366 | 86.51 |
|
||
| ^1A2 | 2 | 0.5558618 | 15.12577 | 121997.566 | 3.37 |
|
||
| ^1A2 | 3 | 0.6664490 | 18.13500 | 146268.638 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4197172 | 11.42109 | 92117.282 | 97.94 |
|
||
| ^3A2 | 2 | 0.5326604 | 14.49443 | 116905.454 | 0.00 |
|
||
| ^3A2 | 3 | 0.6713743 | 18.26902 | 147349.626 | 0.28 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.6515902507
|
||
2 ^1A1 -7.5378298554
|
||
3 ^1A1 -7.5099921257
|
||
1 ^3A1 -7.6652196958
|
||
2 ^3A1 -7.5619245416
|
||
3 ^3A1 -7.5112410953
|
||
1 ^1B1 -7.6061088103
|
||
2 ^1B1 -7.5017168262
|
||
3 ^1B1 -7.3332234125
|
||
1 ^3B1 -7.6291440339
|
||
2 ^3B1 -7.5163677604
|
||
3 ^3B1 -7.3712240998
|
||
1 ^1B2 -7.6061088103
|
||
2 ^1B2 -7.5017168262
|
||
3 ^1B2 -7.3332234125
|
||
1 ^3B2 -7.6291440339
|
||
2 ^3B2 -7.5163677604
|
||
3 ^3B2 -7.3712240998
|
||
1 ^1A2 -7.3565159756
|
||
2 ^1A2 -7.2170820932
|
||
3 ^1A2 -7.1064949511
|
||
1 ^3A2 -7.3532266844
|
||
2 ^3A2 -7.2402834610
|
||
3 ^3A2 -7.1015696061
|
||
|
||
|
||
Total SCF energy: -7.7281398792
|
||
Total RSTAR energy: -7.7729439076
|
||
Total CC3 energy: -7.7730286547
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1211144 | 3.29569 | 26581.548 | 91.56 |
|
||
| ^1A1 | 2 | 0.2350182 | 6.39517 | 51580.530 | 91.79 |
|
||
| ^1A1 | 3 | 0.2628809 | 7.15335 | 57695.692 | 91.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1077551 | 2.93217 | 23649.511 | 98.81 |
|
||
| ^3A1 | 2 | 0.2110417 | 5.74274 | 46318.298 | 98.22 |
|
||
| ^3A1 | 3 | 0.2616373 | 7.11951 | 57422.750 | 97.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1666821 | 4.53565 | 36582.496 | 90.15 |
|
||
| ^1B1 | 2 | 0.2711017 | 7.37705 | 59499.939 | 91.25 |
|
||
| ^1B1 | 3 | 0.4396386 | 11.96317 | 96489.510 | 90.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1437545 | 3.91176 | 31550.457 | 98.42 |
|
||
| ^3B1 | 2 | 0.2565150 | 6.98013 | 56298.533 | 97.86 |
|
||
| ^3B1 | 3 | 0.4016456 | 10.92933 | 88151.018 | 98.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1666821 | 4.53565 | 36582.496 | 90.15 |
|
||
| ^1B2 | 2 | 0.2711017 | 7.37705 | 59499.939 | 91.25 |
|
||
| ^1B2 | 3 | 0.4396386 | 11.96317 | 96489.510 | 90.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1437545 | 3.91176 | 31550.457 | 98.42 |
|
||
| ^3B2 | 2 | 0.2565150 | 6.98013 | 56298.533 | 97.86 |
|
||
| ^3B2 | 3 | 0.4016456 | 10.92933 | 88151.018 | 98.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4160488 | 11.32126 | 91312.148 | 86.08 |
|
||
| ^1A2 | 2 | 0.5496333 | 14.95628 | 120630.573 | 3.63 |
|
||
| ^1A2 | 3 | 0.6597682 | 17.95321 | 144802.374 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4196519 | 11.41931 | 92102.941 | 97.90 |
|
||
| ^3A2 | 2 | 0.5263797 | 14.32352 | 115526.986 | 0.00 |
|
||
| ^3A2 | 3 | 0.6647008 | 18.08743 | 145884.972 | 0.29 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.6519142116
|
||
2 ^1A1 -7.5380104634
|
||
3 ^1A1 -7.5101477347
|
||
1 ^3A1 -7.6652735542
|
||
2 ^3A1 -7.5619869573
|
||
3 ^3A1 -7.5113913512
|
||
1 ^1B1 -7.6063465350
|
||
2 ^1B1 -7.5019269814
|
||
3 ^1B1 -7.3333900955
|
||
1 ^3B1 -7.6292741957
|
||
2 ^3B1 -7.5165136629
|
||
3 ^3B1 -7.3713830588
|
||
1 ^1B2 -7.6063465350
|
||
2 ^1B2 -7.5019269814
|
||
3 ^1B2 -7.3333900955
|
||
1 ^3B2 -7.6292741957
|
||
2 ^3B2 -7.5165136629
|
||
3 ^3B2 -7.3713830588
|
||
1 ^1A2 -7.3569798939
|
||
2 ^1A2 -7.2233953176
|
||
3 ^1A2 -7.1132604858
|
||
1 ^3A2 -7.3533767740
|
||
2 ^3A2 -7.2466489704
|
||
3 ^3A2 -7.1083278099
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 210.584 32.732
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:32 2019
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 minutes 31 seconds
|
||
Total wall time used in DALTON: 32.77 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:32 2019
|
||
Host name : nazare063.cluster
|