8112 lines
332 KiB
Plaintext
8112 lines
332 KiB
Plaintext
|
||
|
||
************************************************************************
|
||
*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
|
||
|
||
This is output from DALTON release Dalton2017.alpha (2017)
|
||
( Web site: http://daltonprogram.org )
|
||
|
||
----------------------------------------------------------------------------
|
||
|
||
NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
|
||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
|
||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
|
||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
|
||
"The Dalton quantum chemistry program system",
|
||
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
|
||
|
||
and
|
||
|
||
Dalton, a Molecular Electronic Structure Program,
|
||
Release Dalton2017.alpha (2017), see http://daltonprogram.org
|
||
----------------------------------------------------------------------------
|
||
|
||
Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
|
||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
|
||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
|
||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
|
||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
|
||
Ove Christiansen, Aarhus University, Denmark (CC module)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
|
||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
|
||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
|
||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
|
||
Asger Halkier, Aarhus University, Denmark (CC module)
|
||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
|
||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
|
||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
|
||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
|
||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
|
||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
|
||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
|
||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
|
||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
|
||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:57 2019
|
||
Host name : nazare078.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
1 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
|
||
Charge=1.0 Atoms=1
|
||
H 0.00000000 0.0000000000 1.000
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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 -0.12560398 Isotope 1
|
||
1 : 0.00000000 0.00000000 0.87439602 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 -0.1256039821
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8743960179
|
||
|
||
|
||
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 : 0.529177 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 0.529177
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.246772 0.000000 1.000000 0.000000
|
||
IC 0.246772 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 2047960.77 MHz ( 68.312618 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 3.000000000000 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 0.49758407 1.26473248 4.21869344
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 seconds
|
||
Total wall time used in HERMIT: 0.02 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
|
||
-2.635787 -0.448543 -0.147613 -0.072057
|
||
|
||
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 17:20:57 2019
|
||
Host name : nazare078.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 4
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-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 -7.14057055572 1.39D+00 -7.14D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.758560
|
||
@ MULPOP Li 0.39; H -0.39;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.24012005610 2.71D-01 -9.95D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.829789
|
||
@ MULPOP Li -0.85; H 0.85;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.24864345282 5.76D-02 -8.52D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.840070
|
||
@ MULPOP Li -1.13; H 1.13;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.25016709231 2.81D-02 -1.52D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.840894
|
||
@ MULPOP Li -1.17; H 1.17;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.25083518147 8.33D-03 -6.68D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.840519
|
||
@ MULPOP Li -1.20; H 1.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.25091307506 1.81D-03 -7.79D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.840402
|
||
@ MULPOP Li -1.21; H 1.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.25091661563 1.80D-04 -3.54D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.840393
|
||
@ MULPOP Li -1.21; H 1.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.25091662195 4.99D-05 -6.32D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.840396
|
||
@ MULPOP Li -1.21; H 1.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.25091662325 4.44D-06 -1.30D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.840397
|
||
@ MULPOP Li -1.21; H 1.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -7.25091662326 6.95D-07 -1.10D-11 2 0 0 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -7.250916623259 6.95D-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 -2.81033000 -0.27945850 -0.00484748 0.08679703 0.12394124
|
||
0.34902608 0.36255994 0.63162459 0.78475104 1.58875503
|
||
3.50204360
|
||
|
||
2 B1 0.04041262 0.14925100 0.36249968 1.43565902
|
||
|
||
3 B2 0.04041262 0.14925100 0.36249968 1.43565902
|
||
|
||
4 A2 0.36255994
|
||
|
||
E(LUMO) : -0.00484748 au (symmetry 1)
|
||
- E(HOMO) : -0.27945850 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.27461102 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.021 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.250916623259
|
||
@ Nuclear repulsion: 3.000000000000
|
||
@ Electronic energy: -10.250916623259
|
||
|
||
@ Final gradient norm: 0.000000694555
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:57 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 1.0613 0.1199 -0.0877 0.1275 0.1842 0.0860 -0.0000
|
||
2 Li :s 0.2265 1.3119 -0.2060 0.4297 0.9185 0.3640 -0.0000
|
||
3 Li :s -0.0549 -0.0874 0.8481 -0.4534 -1.6590 0.1229 0.0000
|
||
4 Li :pz 0.0762 0.6290 -0.4246 0.8122 -0.6353 -0.0224 -0.0000
|
||
5 Li :pz -0.0093 -0.1141 -0.3839 -1.1834 0.1878 0.0972 0.0000
|
||
6 Li :dxx -0.0062 -0.0704 -0.0254 -0.0470 0.1143 -0.3653 -0.5000
|
||
7 Li :dyy -0.0062 -0.0704 -0.0254 -0.0470 0.1143 -0.3653 0.5000
|
||
8 Li :dzz 0.0067 -0.0365 0.0032 -0.0029 0.1604 0.4930 0.0000
|
||
9 H :s 0.2061 0.8778 -0.3324 0.2972 0.1953 0.3087 0.0000
|
||
10 H :s -0.3628 -0.9467 0.3210 -0.4369 0.1942 -0.5381 0.0000
|
||
11 H :pz -0.0219 -0.0022 0.0161 -0.0301 -0.0458 -0.0160 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s 0.0242 -0.4611 -4.4969 5.5712
|
||
2 Li :s 1.4388 -1.6498 -13.2899 11.7235
|
||
3 Li :s 0.7788 0.4354 1.6804 -1.3365
|
||
4 Li :pz -0.6155 -0.0362 -2.8472 2.1171
|
||
5 Li :pz 0.1772 -0.2843 0.5322 -0.3810
|
||
6 Li :dxx -0.7424 -0.1979 1.7187 -1.5585
|
||
7 Li :dyy -0.7424 -0.1979 1.7187 -1.5585
|
||
8 Li :dzz -0.9089 -0.1020 1.0999 -1.3267
|
||
9 H :s 0.1824 -2.9224 -0.9405 -1.0192
|
||
10 H :s 0.8299 4.5663 7.8282 -5.3825
|
||
11 H :pz 0.1330 -0.0120 1.3361 0.8464
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.1670 -1.2648 0.1037 -0.5957
|
||
2 Li :px 0.8818 0.9374 -0.0215 0.2694
|
||
3 Li :dxz -0.0616 0.0772 0.9937 -0.2614
|
||
4 H :px 0.0259 -0.0019 0.0077 1.1323
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.1670 -1.2648 0.1037 -0.5957
|
||
2 Li :py 0.8818 0.9374 -0.0215 0.2694
|
||
3 Li :dyz -0.0616 0.0772 0.9937 -0.2614
|
||
4 H :py 0.0259 -0.0019 0.0077 1.1323
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:57 2019
|
||
Host name : nazare078.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.8103
|
||
In total frozen-core per symmetry-class: 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.2751640737772840
|
||
Iter. 1: Coupled cluster CC2 energy : -7.2751613914734596
|
||
Iter. 2: Coupled cluster CC2 energy : -7.2752771498872058
|
||
Iter. 3: Coupled cluster CC2 energy : -7.2752909562473054
|
||
Iter. 4: Coupled cluster CC2 energy : -7.2752914152129664
|
||
Iter. 5: Coupled cluster CC2 energy : -7.2752926816806438
|
||
Iter. 6: Coupled cluster CC2 energy : -7.2752926670602998
|
||
Iter. 7: Coupled cluster CC2 energy : -7.2752926424887230
|
||
Iter. 8: Coupled cluster CC2 energy : -7.2752926437218060
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.275292643722
|
||
Final 2-norm of the CC vector function: 9.31179820D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.2509166233
|
||
|
||
Total MP2 energy: -7.2751640738
|
||
|
||
Total CC2 energy: -7.2752926437
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0779444494 2.1209763601
|
||
2 0.2161725599 5.8823545828
|
||
3 0.2300675402 6.2604562310
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.197348194304947
|
||
@@ 1 2 -7.059120083832102
|
||
@@ 1 3 -7.045225103509239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3443 %
|
||
|
||
Double Excitation Contribution : 2.6557 %
|
||
|
||
||T1||/||T2|| : 6.0543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.906134 |
|
||
| 1 1 | 2 1 | 2 | | -0.212487 |
|
||
| 1 1 | 3 1 | 3 | | 0.320845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096370 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078779 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.055288 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.038580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.197326
|
||
|
||
Printed all double excitations greater than 0.032593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1572 %
|
||
|
||
Double Excitation Contribution : 2.8428 %
|
||
|
||
||T1||/||T2|| : 5.8461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.286943 |
|
||
| 1 1 | 2 1 | 2 | | 0.914930 |
|
||
| 1 1 | 3 1 | 3 | | -0.220992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059261 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.048941 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.054174 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.035786 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.085641 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.046799 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.052680 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.035357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.197137
|
||
|
||
Printed all double excitations greater than 0.033721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7689 %
|
||
|
||
Double Excitation Contribution : 4.2311 %
|
||
|
||
||T1||/||T2|| : 4.7576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.246579 |
|
||
| 1 1 | 2 1 | 2 | | 0.295681 |
|
||
| 1 1 | 3 1 | 3 | | 0.895954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.052456 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.114425 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105745 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.054516 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.049199 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.045213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.195723
|
||
|
||
Printed all double excitations greater than 0.041139
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0474959367 1.2924301819
|
||
2 0.1904076549 5.1812558548
|
||
3 0.2232426217 6.0747407511
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.227796707022109
|
||
@@ 1 2 -7.084884988791287
|
||
@@ 1 3 -7.052050022022323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.2906 %
|
||
|
||
||T1||/||T2|| : 18.5232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.881411 |
|
||
| 1 1 | 2 1 | 2 | | -0.363665 |
|
||
| 1 1 | 3 1 | 3 | | 0.242752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.020277 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.013751 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.029824 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.018787 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.018748 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.011365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199709
|
||
|
||
|
||
Printed all double excitations greater than 0.010782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6732 %
|
||
|
||
||T1||/||T2|| : 12.1465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.259066 |
|
||
| 1 1 | 2 1 | 2 | | 0.854445 |
|
||
| 1 1 | 3 1 | 3 | | 0.410435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057348 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022197 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020424 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.029293 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.025393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.016410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8320 %
|
||
|
||
||T1||/||T2|| : 10.9176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.369107 |
|
||
| 1 1 | 2 1 | 2 | | -0.297996 |
|
||
| 1 1 | 3 1 | 3 | | 0.868322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047590 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.034680 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039847 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029991 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.026155 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.018402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199166
|
||
|
||
|
||
Printed all double excitations greater than 0.018243
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1383489827 3.7646673231
|
||
2 0.2370734462 6.4510966295
|
||
3 0.4187632835 11.3951286005
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.136943661029216
|
||
@@ 2 2 -7.038219197558807
|
||
@@ 2 3 -6.856529360216379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6638 %
|
||
|
||
Double Excitation Contribution : 4.3362 %
|
||
|
||
||T1||/||T2|| : 4.6970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.872826 |
|
||
| 2 1 | 2 1 | 2 | | -0.441209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116759 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.089145 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.074512 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.052221 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.043668 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049806 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
Printed all single excitations greater than 0.195616
|
||
|
||
Printed all double excitations greater than 0.041647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2242 %
|
||
|
||
Double Excitation Contribution : 3.7758 %
|
||
|
||
||T1||/||T2|| : 5.0482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.436150 |
|
||
| 2 1 | 2 1 | 2 | | 0.877980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068883 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064638 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.056995 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.042432 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.088617 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066259 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.068072 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.041481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
Printed all single excitations greater than 0.196188
|
||
|
||
Printed all double excitations greater than 0.038863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5833 %
|
||
|
||
Double Excitation Contribution : 3.4167 %
|
||
|
||
||T1||/||T2|| : 5.3167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | -0.982126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080425 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.064935 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.063798 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.068050 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.043622 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.059401 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.060914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.196554
|
||
|
||
Printed all double excitations greater than 0.036969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0928034256 2.5253096691
|
||
2 0.2235759304 6.0838105426
|
||
3 0.3725782368 10.1383695490
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.182489218154133
|
||
@@ 2 2 -7.051716713308592
|
||
@@ 2 3 -6.902714406952929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.3142 %
|
||
|
||
||T1||/||T2|| : 17.8122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.761259 |
|
||
| 2 1 | 2 1 | 2 | | -0.623447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.026646 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.024659 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.017748 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.018566 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.015538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199686
|
||
|
||
|
||
Printed all double excitations greater than 0.011211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8935 %
|
||
|
||
||T1||/||T2|| : 10.5318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.634841 |
|
||
| 2 1 | 2 1 | 2 | | 0.758577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043598 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038194 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025393 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.026023 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021482 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.036285 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030079 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.020130 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.019893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.018905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4752 %
|
||
|
||
||T1||/||T2|| : 14.4717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | -0.979103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.040478 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.030714 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.025390 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.019368 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.017138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199524
|
||
|
||
|
||
Printed all double excitations greater than 0.013787
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1383489827 3.7646673231
|
||
2 0.2370734462 6.4510966295
|
||
3 0.4187632835 11.3951286005
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.136943661029214
|
||
@@ 3 2 -7.038219197558807
|
||
@@ 3 3 -6.856529360216379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6638 %
|
||
|
||
Double Excitation Contribution : 4.3362 %
|
||
|
||
||T1||/||T2|| : 4.6970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.872826 |
|
||
| 3 1 | 2 1 | 2 | | -0.441209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116759 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.089145 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.074512 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.052221 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.043668 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049806 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
Printed all single excitations greater than 0.195616
|
||
|
||
Printed all double excitations greater than 0.041647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2242 %
|
||
|
||
Double Excitation Contribution : 3.7758 %
|
||
|
||
||T1||/||T2|| : 5.0482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.436150 |
|
||
| 3 1 | 2 1 | 2 | | 0.877980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068883 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064638 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.056995 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.042432 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.088617 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066259 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.068072 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.041481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
Printed all single excitations greater than 0.196188
|
||
|
||
Printed all double excitations greater than 0.038863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5833 %
|
||
|
||
Double Excitation Contribution : 3.4167 %
|
||
|
||
||T1||/||T2|| : 5.3167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | -0.982126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080425 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.064935 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.063798 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.068050 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.043622 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.059401 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.060914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.196554
|
||
|
||
Printed all double excitations greater than 0.036969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0928034256 2.5253096691
|
||
2 0.2235759304 6.0838105426
|
||
3 0.3725782368 10.1383695490
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.182489218154134
|
||
@@ 3 2 -7.051716713308592
|
||
@@ 3 3 -6.902714406952930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.3142 %
|
||
|
||
||T1||/||T2|| : 17.8122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.761259 |
|
||
| 3 1 | 2 1 | 2 | | -0.623447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.026646 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.024659 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.017748 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.018566 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.015538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199686
|
||
|
||
|
||
Printed all double excitations greater than 0.011211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8935 %
|
||
|
||
||T1||/||T2|| : 10.5318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.634841 |
|
||
| 3 1 | 2 1 | 2 | | 0.758577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043598 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038194 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025393 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.026023 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021482 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.036285 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030079 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.020130 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.019893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.018905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4752 %
|
||
|
||
||T1||/||T2|| : 14.4717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | -0.979103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.040478 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.030714 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.025390 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.019368 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.017138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199524
|
||
|
||
|
||
Printed all double excitations greater than 0.013787
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3921987195 10.6722700443
|
||
2 0.6416117459 17.4591437317
|
||
3 0.7485806311 20.3699151653
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -6.883093924172779
|
||
@@ 4 2 -6.633680897807809
|
||
@@ 4 3 -6.526712012610280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1412 %
|
||
|
||
Double Excitation Contribution : 5.8588 %
|
||
|
||
||T1||/||T2|| : 4.0085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.970264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089622 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075078 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.075078 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.082361 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.099992 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.078889 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.084213 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.051811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
Printed all single excitations greater than 0.970264
|
||
|
||
Printed all double excitations greater than 0.048410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6629 %
|
||
|
||
Double Excitation Contribution : 99.3371 %
|
||
|
||
||T1||/||T2|| : 0.0817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.081420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.995822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9991
|
||
|
||
Printed all single excitations greater than 0.081420
|
||
|
||
Printed all double excitations greater than 0.199336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3699 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 1 1 | 2 1 | 2 | -0.707103 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707111 |
|
||
+=============================================================================+
|
||
|
||
|
||
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: 51
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3859518215 10.5022833012
|
||
2 0.6397422443 17.4082720051
|
||
3 0.7485838765 20.3700034770
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -6.889340822226881
|
||
@@ 4 2 -6.635550399416224
|
||
@@ 4 3 -6.526708767217029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4450 %
|
||
|
||
||T1||/||T2|| : 14.9565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.997772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.037617 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.032396 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.026978 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.021647 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.021343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.997772
|
||
|
||
|
||
Printed all double excitations greater than 0.013342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4083 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 1 1 | 1 1 | (-) 1 | 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 : 20.3700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9963 %
|
||
|
||
||T1||/||T2|| : 0.0060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.006049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001210
|
||
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.2752926437218060
|
||
Iter. 1: Coupled cluster CCSD energy : -7.2827259029338549
|
||
Iter. 2: Coupled cluster CCSD energy : -7.2873324027214501
|
||
Iter. 3: Coupled cluster CCSD energy : -7.2876504653919492
|
||
Iter. 4: Coupled cluster CCSD energy : -7.2878696359811830
|
||
Iter. 5: Coupled cluster CCSD energy : -7.2878612854995151
|
||
Iter. 6: Coupled cluster CCSD energy : -7.2878983616672368
|
||
Iter. 7: Coupled cluster CCSD energy : -7.2879114285951045
|
||
Iter. 8: Coupled cluster CCSD energy : -7.2879073930922287
|
||
Iter. 9: Coupled cluster CCSD energy : -7.2879080573421291
|
||
Iter. 10: Coupled cluster CCSD energy : -7.2879084879478135
|
||
Iter. 11: Coupled cluster CCSD energy : -7.2879085319521737
|
||
Iter. 12: Coupled cluster CCSD energy : -7.2879085024096950
|
||
Iter. 13: Coupled cluster CCSD energy : -7.2879084996169849
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.287908499617
|
||
Final 2-norm of the CC vector function: 1.90325780D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.2509166233
|
||
|
||
Total RSTAR energy: -7.2752926437
|
||
|
||
Total CCSD energy: -7.2879084996
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
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 0.0697163773 1.8970791287
|
||
2 0.2089808884 5.6866592456
|
||
3 0.2198920127 5.9835660431
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.218192122306706
|
||
@@ 1 2 -7.078927611261974
|
||
@@ 1 3 -7.068016486885912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4437 %
|
||
|
||
Double Excitation Contribution : 11.5563 %
|
||
|
||
||T1||/||T2|| : 2.7665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.866252 |
|
||
| 1 1 | 2 1 | 2 | | -0.200683 |
|
||
| 1 1 | 3 1 | 3 | | 0.300150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.191048 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.188774 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128432 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.082411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.188089
|
||
|
||
Printed all double excitations greater than 0.067989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0230 %
|
||
|
||
Double Excitation Contribution : 9.9770 %
|
||
|
||
||T1||/||T2|| : 3.0038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.222860 |
|
||
| 1 1 | 2 1 | 2 | | 0.921236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066352 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150687 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.179271 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101083 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.086486 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.111983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.189761
|
||
|
||
Printed all double excitations greater than 0.063173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3710 %
|
||
|
||
Double Excitation Contribution : 13.6290 %
|
||
|
||
||T1||/||T2|| : 2.5174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.265484 |
|
||
| 1 1 | 3 1 | 3 | | 0.881666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.083655 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.112303 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.205202 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.168413 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114585 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.077585 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.185872
|
||
|
||
Printed all double excitations greater than 0.073835
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
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 0.0516327797 1.4049994059
|
||
2 0.1851723813 5.0387968121
|
||
3 0.2168557553 5.9009452757
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.236275719930248
|
||
@@ 1 2 -7.102736118337072
|
||
@@ 1 3 -7.071052744312349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8675 %
|
||
|
||
||T1||/||T2|| : 10.6899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.887411 |
|
||
| 1 1 | 2 1 | 2 | | -0.341863 |
|
||
| 1 1 | 3 1 | 3 | | 0.248828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041270 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022109 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048991 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031302 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.0727 %
|
||
|
||
||T1||/||T2|| : 5.6164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.218106 |
|
||
| 1 1 | 2 1 | 2 | | 0.869729 |
|
||
| 1 1 | 3 1 | 3 | | 0.373329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.128110 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046465 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039410 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045213 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.037682 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.196903
|
||
|
||
|
||
Printed all double excitations greater than 0.035058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.2868 %
|
||
|
||
||T1||/||T2|| : 5.4244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.352793 |
|
||
| 1 1 | 2 1 | 2 | | -0.276624 |
|
||
| 1 1 | 3 1 | 3 | | 0.868834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.076542 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.097390 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.039216 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.078245 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057660 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.038512 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.048744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.196686
|
||
|
||
|
||
Printed all double excitations greater than 0.036259
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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 0.1263800909 3.4389772093
|
||
2 0.2295091177 6.2452607818
|
||
3 0.3696179980 10.0578173542
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.161528408739812
|
||
@@ 2 2 -7.058399381903818
|
||
@@ 2 3 -6.918290501627400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4805 %
|
||
|
||
Double Excitation Contribution : 15.5195 %
|
||
|
||
||T1||/||T2|| : 2.3331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.818267 |
|
||
| 2 1 | 2 1 | 2 | | -0.418463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.183827
|
||
|
||
Printed all double excitations greater than 0.078790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7729 %
|
||
|
||
Double Excitation Contribution : 13.2271 %
|
||
|
||
||T1||/||T2|| : 2.5613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.425871 |
|
||
| 2 1 | 2 1 | 2 | | 0.827781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093786 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.186304
|
||
|
||
Printed all double excitations greater than 0.072738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4583 %
|
||
|
||
Double Excitation Contribution : 90.5417 %
|
||
|
||
||T1||/||T2|| : 0.3232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.195860 |
|
||
| 2 1 | 2 1 | 2 | | -0.198479 |
|
||
| 2 1 | 3 1 | 3 | | 0.122789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9236
|
||
|
||
Printed all single excitations greater than 0.061509
|
||
|
||
Printed all double excitations greater than 0.190307
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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 0.0939260299 2.5558572877
|
||
2 0.2167313565 5.8975602127
|
||
3 0.3202070628 8.7132774134
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.193982469688943
|
||
@@ 2 2 -7.071177143093604
|
||
@@ 2 3 -6.967701436788572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
|
||
|
||
||T1||/||T2|| : 7.1853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.772509 |
|
||
| 2 1 | 2 1 | 2 | | -0.599424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
|
||
|
||
||T1||/||T2|| : 5.3369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.587841 |
|
||
| 2 1 | 2 1 | 2 | | 0.779731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.196579
|
||
|
||
|
||
Printed all double excitations greater than 0.036834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 87.8679 %
|
||
|
||
||T1||/||T2|| : 0.3716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.304792 |
|
||
| 2 1 | 2 1 | 2 | | -0.157552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.069662
|
||
|
||
|
||
Printed all double excitations greater than 0.187476
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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 0.1263800909 3.4389772093
|
||
2 0.2295091177 6.2452607818
|
||
3 0.3696179980 10.0578173542
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.161528408739811
|
||
@@ 3 2 -7.058399381903818
|
||
@@ 3 3 -6.918290501627398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4805 %
|
||
|
||
Double Excitation Contribution : 15.5195 %
|
||
|
||
||T1||/||T2|| : 2.3331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.818267 |
|
||
| 3 1 | 2 1 | 2 | | -0.418463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.183827
|
||
|
||
Printed all double excitations greater than 0.078790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7729 %
|
||
|
||
Double Excitation Contribution : 13.2271 %
|
||
|
||
||T1||/||T2|| : 2.5613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.425871 |
|
||
| 3 1 | 2 1 | 2 | | 0.827781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093786 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.186304
|
||
|
||
Printed all double excitations greater than 0.072738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4583 %
|
||
|
||
Double Excitation Contribution : 90.5417 %
|
||
|
||
||T1||/||T2|| : 0.3232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.195860 |
|
||
| 3 1 | 2 1 | 2 | | -0.198479 |
|
||
| 3 1 | 3 1 | 3 | | 0.122789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9236
|
||
|
||
Printed all single excitations greater than 0.061509
|
||
|
||
Printed all double excitations greater than 0.190307
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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 0.0939260299 2.5558572877
|
||
2 0.2167313565 5.8975602127
|
||
3 0.3202070628 8.7132774134
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.193982469688942
|
||
@@ 3 2 -7.071177143093605
|
||
@@ 3 3 -6.967701436788571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
|
||
|
||
||T1||/||T2|| : 7.1853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.772509 |
|
||
| 3 1 | 2 1 | 2 | | -0.599424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
|
||
|
||
||T1||/||T2|| : 5.3369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.587841 |
|
||
| 3 1 | 2 1 | 2 | | 0.779731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.196579
|
||
|
||
|
||
Printed all double excitations greater than 0.036834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 87.8679 %
|
||
|
||
||T1||/||T2|| : 0.3716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.304792 |
|
||
| 3 1 | 2 1 | 2 | | -0.157552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.069662
|
||
|
||
|
||
Printed all double excitations greater than 0.187476
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
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 0.3400587960 9.2534705520
|
||
2 0.4171179306 11.3503562701
|
||
3 0.4991784845 13.5833375305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -6.947849703615317
|
||
@@ 4 2 -6.870790569028553
|
||
@@ 4 3 -6.788730015138131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.5498 %
|
||
|
||
Double Excitation Contribution : 58.4502 %
|
||
|
||
||T1||/||T2|| : 0.8431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.644591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.331877 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357416 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.357416 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.348475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.644591
|
||
|
||
Printed all double excitations greater than 0.152905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.7534 %
|
||
|
||
Double Excitation Contribution : 58.2466 %
|
||
|
||
||T1||/||T2|| : 0.8467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.646169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.361519 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.320126 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.320126 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | 0.199429 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.299261 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.213525 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.171108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.646169
|
||
|
||
Printed all double excitations greater than 0.152639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5833 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 1 1 | 2 1 | 2 | -0.672040 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.672041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
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: 51
|
||
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 0.3575031573 9.7281557684
|
||
2 0.3785012462 10.2995428346
|
||
3 0.5040554398 13.7160462355
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -6.930405342358870
|
||
@@ 4 2 -6.909407253406123
|
||
@@ 4 3 -6.783853059818750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7282 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 1 1 | 1 1 | (-) 1 | 0.465700 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.481691 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.481691 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.444909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.2134 %
|
||
|
||
||T1||/||T2|| : 5.4881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.983802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.115207 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.092160 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061903 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.037595 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9990
|
||
|
||
|
||
Printed all single excitations greater than 0.983802
|
||
|
||
|
||
Printed all double excitations greater than 0.035852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.0887 %
|
||
|
||
||T1||/||T2|| : 0.0959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.095464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.668077 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.668075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
|
||
Printed all single excitations greater than 0.019093
|
||
|
||
|
||
Printed all double excitations greater than 0.199087
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.2879084996169849
|
||
Iter. 1: Coupled cluster CC3 energy : -7.2879085044235641
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.287908504424
|
||
Final 2-norm of the CC vector function: 1.23567803D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.2509166233
|
||
|
||
Total RSTAR energy: -7.2879084996
|
||
|
||
Total CC3 energy: -7.2879085044
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
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= 0.219892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0697163904 1.8970794838
|
||
2 0.2089808947 5.6866594188
|
||
3 0.2198920180 5.9835661865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.218192114063396
|
||
@@ 1 2 -7.078927609702671
|
||
@@ 1 3 -7.068016486424657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4437 %
|
||
|
||
Double Excitation Contribution : 11.5563 %
|
||
|
||
||T1||/||T2|| : 2.7665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.866252 |
|
||
| 1 1 | 2 1 | 2 | | -0.200683 |
|
||
| 1 1 | 3 1 | 3 | | 0.300150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.191048 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.188774 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128432 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.082411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.188089
|
||
|
||
Printed all double excitations greater than 0.067989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0230 %
|
||
|
||
Double Excitation Contribution : 9.9770 %
|
||
|
||
||T1||/||T2|| : 3.0038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.222860 |
|
||
| 1 1 | 2 1 | 2 | | 0.921236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066352 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150687 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.179271 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101083 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.086486 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.111983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.189761
|
||
|
||
Printed all double excitations greater than 0.063173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3710 %
|
||
|
||
Double Excitation Contribution : 13.6290 %
|
||
|
||
||T1||/||T2|| : 2.5174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.265484 |
|
||
| 1 1 | 3 1 | 3 | | 0.881666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.083655 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.112303 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.205202 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.168413 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114585 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.077585 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.185872
|
||
|
||
Printed all double excitations greater than 0.073835
|
||
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= 0.219892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.069716 1.897079
|
||
2 0.208981 5.686659
|
||
3 0.219892 5.983566
|
||
|
||
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 -7.068016486424657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4437 %
|
||
|
||
Double Excitation Contribution : 11.5563 %
|
||
|
||
||T1||/||T2|| : 2.7665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.866252 |
|
||
| 1 1 | 2 1 | 2 | | -0.200683 |
|
||
| 1 1 | 3 1 | 3 | | 0.300150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.191048 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.188774 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128432 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.082411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.188089
|
||
|
||
Printed all double excitations greater than 0.067989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0230 %
|
||
|
||
Double Excitation Contribution : 9.9770 %
|
||
|
||
||T1||/||T2|| : 3.0038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.222860 |
|
||
| 1 1 | 2 1 | 2 | | 0.921236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066352 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150687 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.179271 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101083 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.086486 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.111983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.189761
|
||
|
||
Printed all double excitations greater than 0.063173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3710 %
|
||
|
||
Double Excitation Contribution : 13.6290 %
|
||
|
||
||T1||/||T2|| : 2.5174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.265484 |
|
||
| 1 1 | 3 1 | 3 | | 0.881666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.083655 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.112303 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.205202 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.168413 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114585 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.077585 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.185872
|
||
|
||
Printed all double excitations greater than 0.073835
|
||
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= 0.208981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.069716 1.897079
|
||
2 0.208981 5.686659
|
||
|
||
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 -7.078927609702671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4437 %
|
||
|
||
Double Excitation Contribution : 11.5563 %
|
||
|
||
||T1||/||T2|| : 2.7665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.866252 |
|
||
| 1 1 | 2 1 | 2 | | -0.200683 |
|
||
| 1 1 | 3 1 | 3 | | 0.300150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.191048 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.188774 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128432 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.082411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.188089
|
||
|
||
Printed all double excitations greater than 0.067989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0230 %
|
||
|
||
Double Excitation Contribution : 9.9770 %
|
||
|
||
||T1||/||T2|| : 3.0038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.222860 |
|
||
| 1 1 | 2 1 | 2 | | 0.921236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066352 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150687 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.179271 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101083 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.086486 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.111983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.189761
|
||
|
||
Printed all double excitations greater than 0.063173
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.069716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.069716 1.897079
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.218192114063396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4437 %
|
||
|
||
Double Excitation Contribution : 11.5563 %
|
||
|
||
||T1||/||T2|| : 2.7665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.866252 |
|
||
| 1 1 | 2 1 | 2 | | -0.200683 |
|
||
| 1 1 | 3 1 | 3 | | 0.300150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.191048 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.188774 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128432 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.082411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.188089
|
||
|
||
Printed all double excitations greater than 0.067989
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
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= 0.216856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0516327818 1.4049994627
|
||
2 0.1851723913 5.0387970842
|
||
3 0.2168557650 5.9009455388
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.236275722647215
|
||
@@ 1 2 -7.102736113141899
|
||
@@ 1 3 -7.071052739452964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8675 %
|
||
|
||
||T1||/||T2|| : 10.6899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.887411 |
|
||
| 1 1 | 2 1 | 2 | | -0.341863 |
|
||
| 1 1 | 3 1 | 3 | | 0.248828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041270 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022109 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048991 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031302 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.0727 %
|
||
|
||
||T1||/||T2|| : 5.6164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.218106 |
|
||
| 1 1 | 2 1 | 2 | | 0.869729 |
|
||
| 1 1 | 3 1 | 3 | | 0.373329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.128110 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046465 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039410 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045213 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.037682 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.196903
|
||
|
||
|
||
Printed all double excitations greater than 0.035058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.2868 %
|
||
|
||
||T1||/||T2|| : 5.4244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.352793 |
|
||
| 1 1 | 2 1 | 2 | | -0.276624 |
|
||
| 1 1 | 3 1 | 3 | | 0.868834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.076542 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.097390 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.039216 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.078245 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057660 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.038512 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.048744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.196686
|
||
|
||
|
||
Printed all double excitations greater than 0.036259
|
||
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= 0.216856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.051633 1.404999
|
||
2 0.185172 5.038797
|
||
3 0.216856 5.900946
|
||
|
||
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 -7.071052739452964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8675 %
|
||
|
||
||T1||/||T2|| : 10.6899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.887411 |
|
||
| 1 1 | 2 1 | 2 | | -0.341863 |
|
||
| 1 1 | 3 1 | 3 | | 0.248828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041270 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022109 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048991 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031302 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.0727 %
|
||
|
||
||T1||/||T2|| : 5.6164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.218106 |
|
||
| 1 1 | 2 1 | 2 | | 0.869729 |
|
||
| 1 1 | 3 1 | 3 | | 0.373329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.128110 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046465 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039410 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045213 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.037682 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.196903
|
||
|
||
|
||
Printed all double excitations greater than 0.035058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.2868 %
|
||
|
||
||T1||/||T2|| : 5.4244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.352793 |
|
||
| 1 1 | 2 1 | 2 | | -0.276624 |
|
||
| 1 1 | 3 1 | 3 | | 0.868834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.076542 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.097390 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.039216 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.078245 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057660 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.038512 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.048744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.196686
|
||
|
||
|
||
Printed all double excitations greater than 0.036259
|
||
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= 0.185172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.051633 1.404999
|
||
2 0.185172 5.038797
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.102736113141899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8675 %
|
||
|
||
||T1||/||T2|| : 10.6899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.887411 |
|
||
| 1 1 | 2 1 | 2 | | -0.341863 |
|
||
| 1 1 | 3 1 | 3 | | 0.248828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041270 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022109 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048991 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031302 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.0727 %
|
||
|
||
||T1||/||T2|| : 5.6164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.218106 |
|
||
| 1 1 | 2 1 | 2 | | 0.869729 |
|
||
| 1 1 | 3 1 | 3 | | 0.373329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.128110 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046465 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039410 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045213 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.037682 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.196903
|
||
|
||
|
||
Printed all double excitations greater than 0.035058
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.051633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.051633 1.404999
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.236275722647215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8675 %
|
||
|
||
||T1||/||T2|| : 10.6899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.887411 |
|
||
| 1 1 | 2 1 | 2 | | -0.341863 |
|
||
| 1 1 | 3 1 | 3 | | 0.248828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041270 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022109 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048991 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031302 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018628
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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= 0.369618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1263800962 3.4389773532
|
||
2 0.2295091221 6.2452609023
|
||
3 0.3696180004 10.0578174196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.161528408258141
|
||
@@ 2 2 -7.058399382281275
|
||
@@ 2 3 -6.918290504031500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4805 %
|
||
|
||
Double Excitation Contribution : 15.5195 %
|
||
|
||
||T1||/||T2|| : 2.3331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.818267 |
|
||
| 2 1 | 2 1 | 2 | | -0.418463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.183826
|
||
|
||
Printed all double excitations greater than 0.078790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7729 %
|
||
|
||
Double Excitation Contribution : 13.2271 %
|
||
|
||
||T1||/||T2|| : 2.5613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.425871 |
|
||
| 2 1 | 2 1 | 2 | | 0.827781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.186304
|
||
|
||
Printed all double excitations greater than 0.072738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4583 %
|
||
|
||
Double Excitation Contribution : 90.5417 %
|
||
|
||
||T1||/||T2|| : 0.3232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.195860 |
|
||
| 2 1 | 2 1 | 2 | | -0.198479 |
|
||
| 2 1 | 3 1 | 3 | | 0.122789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9236
|
||
|
||
Printed all single excitations greater than 0.061509
|
||
|
||
Printed all double excitations greater than 0.190307
|
||
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= 0.369618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126380 3.438977
|
||
2 0.229509 6.245261
|
||
3 0.369618 10.057817
|
||
|
||
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 -6.918290504031500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4805 %
|
||
|
||
Double Excitation Contribution : 15.5195 %
|
||
|
||
||T1||/||T2|| : 2.3331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.818267 |
|
||
| 2 1 | 2 1 | 2 | | -0.418463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.183826
|
||
|
||
Printed all double excitations greater than 0.078790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7729 %
|
||
|
||
Double Excitation Contribution : 13.2271 %
|
||
|
||
||T1||/||T2|| : 2.5613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.425871 |
|
||
| 2 1 | 2 1 | 2 | | 0.827781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.186304
|
||
|
||
Printed all double excitations greater than 0.072738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4583 %
|
||
|
||
Double Excitation Contribution : 90.5417 %
|
||
|
||
||T1||/||T2|| : 0.3232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.195860 |
|
||
| 2 1 | 2 1 | 2 | | -0.198479 |
|
||
| 2 1 | 3 1 | 3 | | 0.122789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9236
|
||
|
||
Printed all single excitations greater than 0.061509
|
||
|
||
Printed all double excitations greater than 0.190307
|
||
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= 0.229509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126380 3.438977
|
||
2 0.229509 6.245261
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.058399382281276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4805 %
|
||
|
||
Double Excitation Contribution : 15.5195 %
|
||
|
||
||T1||/||T2|| : 2.3331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.818267 |
|
||
| 2 1 | 2 1 | 2 | | -0.418463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.183826
|
||
|
||
Printed all double excitations greater than 0.078790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7729 %
|
||
|
||
Double Excitation Contribution : 13.2271 %
|
||
|
||
||T1||/||T2|| : 2.5613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.425871 |
|
||
| 2 1 | 2 1 | 2 | | 0.827781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.186304
|
||
|
||
Printed all double excitations greater than 0.072738
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.126380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126380 3.438977
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.161528408258141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4805 %
|
||
|
||
Double Excitation Contribution : 15.5195 %
|
||
|
||
||T1||/||T2|| : 2.3331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.818267 |
|
||
| 2 1 | 2 1 | 2 | | -0.418463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.183826
|
||
|
||
Printed all double excitations greater than 0.078790
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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= 0.320207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0939260341 2.5558574018
|
||
2 0.2167313662 5.8975604750
|
||
3 0.3202070664 8.7132775101
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.193982470301356
|
||
@@ 2 2 -7.071177138262750
|
||
@@ 2 3 -6.967701438039792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
|
||
|
||
||T1||/||T2|| : 7.1853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.772509 |
|
||
| 2 1 | 2 1 | 2 | | -0.599424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
|
||
|
||
||T1||/||T2|| : 5.3369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.587841 |
|
||
| 2 1 | 2 1 | 2 | | 0.779731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.196579
|
||
|
||
|
||
Printed all double excitations greater than 0.036834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 87.8679 %
|
||
|
||
||T1||/||T2|| : 0.3716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.304792 |
|
||
| 2 1 | 2 1 | 2 | | -0.157552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.069662
|
||
|
||
|
||
Printed all double excitations greater than 0.187476
|
||
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= 0.320207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093926 2.555857
|
||
2 0.216731 5.897560
|
||
3 0.320207 8.713278
|
||
|
||
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 -6.967701438039792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
|
||
|
||
||T1||/||T2|| : 7.1853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.772509 |
|
||
| 2 1 | 2 1 | 2 | | -0.599424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
|
||
|
||
||T1||/||T2|| : 5.3369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.587841 |
|
||
| 2 1 | 2 1 | 2 | | 0.779731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.196579
|
||
|
||
|
||
Printed all double excitations greater than 0.036834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 87.8679 %
|
||
|
||
||T1||/||T2|| : 0.3716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.304792 |
|
||
| 2 1 | 2 1 | 2 | | -0.157552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.069662
|
||
|
||
|
||
Printed all double excitations greater than 0.187476
|
||
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= 0.216731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093926 2.555857
|
||
2 0.216731 5.897560
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.071177138262750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
|
||
|
||
||T1||/||T2|| : 7.1853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.772509 |
|
||
| 2 1 | 2 1 | 2 | | -0.599424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
|
||
|
||
||T1||/||T2|| : 5.3369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.587841 |
|
||
| 2 1 | 2 1 | 2 | | 0.779731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.196579
|
||
|
||
|
||
Printed all double excitations greater than 0.036834
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.093926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093926 2.555857
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.193982470301355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
|
||
|
||
||T1||/||T2|| : 7.1853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.772509 |
|
||
| 2 1 | 2 1 | 2 | | -0.599424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027569
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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= 0.369618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1263800962 3.4389773532
|
||
2 0.2295091221 6.2452609023
|
||
3 0.3696180004 10.0578174196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.161528408258141
|
||
@@ 3 2 -7.058399382281275
|
||
@@ 3 3 -6.918290504031500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4805 %
|
||
|
||
Double Excitation Contribution : 15.5195 %
|
||
|
||
||T1||/||T2|| : 2.3331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.818267 |
|
||
| 3 1 | 2 1 | 2 | | -0.418463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.183826
|
||
|
||
Printed all double excitations greater than 0.078790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7729 %
|
||
|
||
Double Excitation Contribution : 13.2271 %
|
||
|
||
||T1||/||T2|| : 2.5613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.425871 |
|
||
| 3 1 | 2 1 | 2 | | 0.827781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.186304
|
||
|
||
Printed all double excitations greater than 0.072738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4583 %
|
||
|
||
Double Excitation Contribution : 90.5417 %
|
||
|
||
||T1||/||T2|| : 0.3232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.195860 |
|
||
| 3 1 | 2 1 | 2 | | -0.198479 |
|
||
| 3 1 | 3 1 | 3 | | 0.122789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9236
|
||
|
||
Printed all single excitations greater than 0.061509
|
||
|
||
Printed all double excitations greater than 0.190307
|
||
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= 0.369618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126380 3.438977
|
||
2 0.229509 6.245261
|
||
3 0.369618 10.057817
|
||
|
||
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 -6.918290504031499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4805 %
|
||
|
||
Double Excitation Contribution : 15.5195 %
|
||
|
||
||T1||/||T2|| : 2.3331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.818267 |
|
||
| 3 1 | 2 1 | 2 | | -0.418463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.183826
|
||
|
||
Printed all double excitations greater than 0.078790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7729 %
|
||
|
||
Double Excitation Contribution : 13.2271 %
|
||
|
||
||T1||/||T2|| : 2.5613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.425871 |
|
||
| 3 1 | 2 1 | 2 | | 0.827781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.186304
|
||
|
||
Printed all double excitations greater than 0.072738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4583 %
|
||
|
||
Double Excitation Contribution : 90.5417 %
|
||
|
||
||T1||/||T2|| : 0.3232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.195860 |
|
||
| 3 1 | 2 1 | 2 | | -0.198479 |
|
||
| 3 1 | 3 1 | 3 | | 0.122789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9236
|
||
|
||
Printed all single excitations greater than 0.061509
|
||
|
||
Printed all double excitations greater than 0.190307
|
||
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= 0.229509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126380 3.438977
|
||
2 0.229509 6.245261
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.058399382281275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4805 %
|
||
|
||
Double Excitation Contribution : 15.5195 %
|
||
|
||
||T1||/||T2|| : 2.3331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.818267 |
|
||
| 3 1 | 2 1 | 2 | | -0.418463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.183826
|
||
|
||
Printed all double excitations greater than 0.078790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7729 %
|
||
|
||
Double Excitation Contribution : 13.2271 %
|
||
|
||
||T1||/||T2|| : 2.5613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.425871 |
|
||
| 3 1 | 2 1 | 2 | | 0.827781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.186304
|
||
|
||
Printed all double excitations greater than 0.072738
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.126380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126380 3.438977
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.161528408258141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4805 %
|
||
|
||
Double Excitation Contribution : 15.5195 %
|
||
|
||
||T1||/||T2|| : 2.3331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.818267 |
|
||
| 3 1 | 2 1 | 2 | | -0.418463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.183826
|
||
|
||
Printed all double excitations greater than 0.078790
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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= 0.320207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0939260341 2.5558574018
|
||
2 0.2167313662 5.8975604750
|
||
3 0.3202070664 8.7132775101
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.193982470301355
|
||
@@ 3 2 -7.071177138262749
|
||
@@ 3 3 -6.967701438039792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
|
||
|
||
||T1||/||T2|| : 7.1853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.772509 |
|
||
| 3 1 | 2 1 | 2 | | -0.599424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
|
||
|
||
||T1||/||T2|| : 5.3369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.587841 |
|
||
| 3 1 | 2 1 | 2 | | 0.779731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.196579
|
||
|
||
|
||
Printed all double excitations greater than 0.036834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 87.8679 %
|
||
|
||
||T1||/||T2|| : 0.3716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.304792 |
|
||
| 3 1 | 2 1 | 2 | | -0.157552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.069662
|
||
|
||
|
||
Printed all double excitations greater than 0.187476
|
||
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= 0.320207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093926 2.555857
|
||
2 0.216731 5.897560
|
||
3 0.320207 8.713278
|
||
|
||
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 -6.967701438039792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
|
||
|
||
||T1||/||T2|| : 7.1853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.772509 |
|
||
| 3 1 | 2 1 | 2 | | -0.599424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
|
||
|
||
||T1||/||T2|| : 5.3369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.587841 |
|
||
| 3 1 | 2 1 | 2 | | 0.779731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.196579
|
||
|
||
|
||
Printed all double excitations greater than 0.036834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 87.8679 %
|
||
|
||
||T1||/||T2|| : 0.3716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.304792 |
|
||
| 3 1 | 2 1 | 2 | | -0.157552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.069662
|
||
|
||
|
||
Printed all double excitations greater than 0.187476
|
||
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= 0.216731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093926 2.555857
|
||
2 0.216731 5.897560
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.071177138262749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
|
||
|
||
||T1||/||T2|| : 7.1853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.772509 |
|
||
| 3 1 | 2 1 | 2 | | -0.599424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.3918 %
|
||
|
||
||T1||/||T2|| : 5.3369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.587841 |
|
||
| 3 1 | 2 1 | 2 | | 0.779731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.196579
|
||
|
||
|
||
Printed all double excitations greater than 0.036834
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.093926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093926 2.555857
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.193982470301355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9001 %
|
||
|
||
||T1||/||T2|| : 7.1853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.772509 |
|
||
| 3 1 | 2 1 | 2 | | -0.599424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027569
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
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= 0.499178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3400587998 9.2534706557
|
||
2 0.4171179363 11.3503564252
|
||
3 0.4991784893 13.5833376613
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -6.947849704611164
|
||
@@ 4 2 -6.870790568134801
|
||
@@ 4 3 -6.788730015138168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.5498 %
|
||
|
||
Double Excitation Contribution : 58.4502 %
|
||
|
||
||T1||/||T2|| : 0.8431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.644591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.331877 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357416 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.357416 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.348475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.644591
|
||
|
||
Printed all double excitations greater than 0.152905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.7534 %
|
||
|
||
Double Excitation Contribution : 58.2466 %
|
||
|
||
||T1||/||T2|| : 0.8467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.646169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.361519 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.320126 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.320126 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | 0.199429 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.299261 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.213525 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.171108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.646169
|
||
|
||
Printed all double excitations greater than 0.152639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5833 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 1 1 | 2 1 | 2 | -0.672040 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.672041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
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= 0.499178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340059 9.253471
|
||
2 0.417118 11.350356
|
||
3 0.499178 13.583338
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -6.788730015138167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.5498 %
|
||
|
||
Double Excitation Contribution : 58.4502 %
|
||
|
||
||T1||/||T2|| : 0.8431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.644591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.331877 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357416 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.357416 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.348475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.644591
|
||
|
||
Printed all double excitations greater than 0.152905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.7534 %
|
||
|
||
Double Excitation Contribution : 58.2466 %
|
||
|
||
||T1||/||T2|| : 0.8467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.646169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.361519 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.320126 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.320126 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | 0.199429 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.299261 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.213525 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.171108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.646169
|
||
|
||
Printed all double excitations greater than 0.152639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5833 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 1 1 | 2 1 | 2 | -0.672040 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.672041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
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= 0.417118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340059 9.253471
|
||
2 0.417118 11.350356
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -6.870790568134800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.5498 %
|
||
|
||
Double Excitation Contribution : 58.4502 %
|
||
|
||
||T1||/||T2|| : 0.8431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.644591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.331877 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357416 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.357416 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.348475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.644591
|
||
|
||
Printed all double excitations greater than 0.152905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.7534 %
|
||
|
||
Double Excitation Contribution : 58.2466 %
|
||
|
||
||T1||/||T2|| : 0.8467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.646169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.361519 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.320126 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.320126 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | 0.199429 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.299261 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.213525 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.171108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.646169
|
||
|
||
Printed all double excitations greater than 0.152639
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.340059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340059 9.253471
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -6.947849704611164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.5498 %
|
||
|
||
Double Excitation Contribution : 58.4502 %
|
||
|
||
||T1||/||T2|| : 0.8431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.644591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.331877 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357416 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.357416 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.348475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.644591
|
||
|
||
Printed all double excitations greater than 0.152905
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51
|
||
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= 0.504055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3575031621 9.7281558992
|
||
2 0.3785012555 10.2995430872
|
||
3 0.5040554446 13.7160463663
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -6.930405342358905
|
||
@@ 4 2 -6.909407248929130
|
||
@@ 4 3 -6.783853059816162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7282 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 1 1 | 1 1 | (-) 1 | 0.465700 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.481691 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.481691 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.444909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.2134 %
|
||
|
||
||T1||/||T2|| : 5.4881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.983802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.115207 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.092160 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061903 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.037595 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9990
|
||
|
||
|
||
Printed all single excitations greater than 0.983802
|
||
|
||
|
||
Printed all double excitations greater than 0.035852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.0887 %
|
||
|
||
||T1||/||T2|| : 0.0959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.095464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.668077 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.668075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
|
||
Printed all single excitations greater than 0.095464
|
||
|
||
|
||
Printed all double excitations greater than 0.199087
|
||
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= 0.504055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357503 9.728156
|
||
2 0.378501 10.299543
|
||
3 0.504055 13.716046
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -6.783853059816162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7282 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 1 1 | 1 1 | (-) 1 | 0.465700 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.481691 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.481691 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.444909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.2134 %
|
||
|
||
||T1||/||T2|| : 5.4881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.983802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.115207 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.092160 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061903 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.037595 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9990
|
||
|
||
|
||
Printed all single excitations greater than 0.983802
|
||
|
||
|
||
Printed all double excitations greater than 0.035852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.0887 %
|
||
|
||
||T1||/||T2|| : 0.0959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.095464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.668077 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.668075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
|
||
Printed all single excitations greater than 0.019093
|
||
|
||
|
||
Printed all double excitations greater than 0.199087
|
||
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= 0.378501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357503 9.728156
|
||
2 0.378501 10.299543
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -6.909407248929130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7282 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 1 1 | 1 1 | (-) 1 | 0.465700 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.481691 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.481691 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.444909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.2134 %
|
||
|
||
||T1||/||T2|| : 5.4881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.983802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.115207 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.092160 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061903 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.037595 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9990
|
||
|
||
|
||
Printed all single excitations greater than 0.983802
|
||
|
||
|
||
Printed all double excitations greater than 0.035852
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.357503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357503 9.728156
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -6.930405342358905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7282 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 1 1 | 1 1 | (-) 1 | 0.465700 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.481691 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.481691 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.444909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.2509166233
|
||
Total MP2 energy: -7.2751640738
|
||
Total CC2 energy: -7.2752926437
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0779444 | 2.12098 | 17106.829 | 97.34 |
|
||
| ^1A1 | 2 | 0.2161726 | 5.88235 | 47444.392 | 97.16 |
|
||
| ^1A1 | 3 | 0.2300675 | 6.26046 | 50493.988 | 95.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0474959 | 1.29243 | 10424.153 | 99.71 |
|
||
| ^3A1 | 2 | 0.1904077 | 5.18126 | 41789.649 | 99.33 |
|
||
| ^3A1 | 3 | 0.2232426 | 6.07474 | 48996.092 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1383490 | 3.76467 | 30364.092 | 95.66 |
|
||
| ^1B1 | 2 | 0.2370734 | 6.45110 | 52031.607 | 96.22 |
|
||
| ^1B1 | 3 | 0.4187633 | 11.39513 | 91907.916 | 96.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.0928034 | 2.52531 | 20367.997 | 99.69 |
|
||
| ^3B1 | 2 | 0.2235759 | 6.08381 | 49069.244 | 99.11 |
|
||
| ^3B1 | 3 | 0.3725782 | 10.13837 | 81771.470 | 99.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1383490 | 3.76467 | 30364.092 | 95.66 |
|
||
| ^1B2 | 2 | 0.2370734 | 6.45110 | 52031.607 | 96.22 |
|
||
| ^1B2 | 3 | 0.4187633 | 11.39513 | 91907.916 | 96.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.0928034 | 2.52531 | 20367.997 | 99.69 |
|
||
| ^3B2 | 2 | 0.2235759 | 6.08381 | 49069.244 | 99.11 |
|
||
| ^3B2 | 3 | 0.3725782 | 10.13837 | 81771.470 | 99.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3921987 | 10.67227 | 86077.669 | 94.14 |
|
||
| ^1A2 | 2 | 0.6416117 | 17.45914 | 140817.500 | 0.66 |
|
||
| ^1A2 | 3 | 0.7485806 | 20.36992 | 164294.457 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3859518 | 10.50228 | 84706.633 | 99.55 |
|
||
| ^3A2 | 2 | 0.6397422 | 17.40827 | 140407.192 | 0.00 |
|
||
| ^3A2 | 3 | 0.7485839 | 20.37000 | 164295.169 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.1973481943
|
||
2 ^1A1 -7.0591200838
|
||
3 ^1A1 -7.0452251035
|
||
1 ^3A1 -7.2277967070
|
||
2 ^3A1 -7.0848849888
|
||
3 ^3A1 -7.0520500220
|
||
1 ^1B1 -7.1369436610
|
||
2 ^1B1 -7.0382191976
|
||
3 ^1B1 -6.8565293602
|
||
1 ^3B1 -7.1824892182
|
||
2 ^3B1 -7.0517167133
|
||
3 ^3B1 -6.9027144070
|
||
1 ^1B2 -7.1369436610
|
||
2 ^1B2 -7.0382191976
|
||
3 ^1B2 -6.8565293602
|
||
1 ^3B2 -7.1824892182
|
||
2 ^3B2 -7.0517167133
|
||
3 ^3B2 -6.9027144070
|
||
1 ^1A2 -6.8830939242
|
||
2 ^1A2 -6.6336808978
|
||
3 ^1A2 -6.5267120126
|
||
1 ^3A2 -6.8893408222
|
||
2 ^3A2 -6.6355503994
|
||
3 ^3A2 -6.5267087672
|
||
|
||
|
||
Total SCF energy: -7.2509166233
|
||
Total RSTAR energy: -7.2752926437
|
||
Total CCSD energy: -7.2879084996
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0697164 | 1.89708 | 15300.976 | 88.44 |
|
||
| ^1A1 | 2 | 0.2089809 | 5.68666 | 45866.003 | 90.02 |
|
||
| ^1A1 | 3 | 0.2198920 | 5.98357 | 48260.718 | 86.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0516328 | 1.40500 | 11332.085 | 99.13 |
|
||
| ^3A1 | 2 | 0.1851724 | 5.03880 | 40640.640 | 96.93 |
|
||
| ^3A1 | 3 | 0.2168558 | 5.90095 | 47594.337 | 96.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1263801 | 3.43898 | 27737.224 | 84.48 |
|
||
| ^1B1 | 2 | 0.2295091 | 6.24526 | 50371.429 | 86.77 |
|
||
| ^1B1 | 3 | 0.3696180 | 10.05782 | 81121.773 | 9.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.0939260 | 2.55586 | 20614.381 | 98.10 |
|
||
| ^3B1 | 2 | 0.2167314 | 5.89756 | 47567.034 | 96.61 |
|
||
| ^3B1 | 3 | 0.3202071 | 8.71328 | 70277.326 | 12.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1263801 | 3.43898 | 27737.224 | 84.48 |
|
||
| ^1B2 | 2 | 0.2295091 | 6.24526 | 50371.429 | 86.77 |
|
||
| ^1B2 | 3 | 0.3696180 | 10.05782 | 81121.773 | 9.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.0939260 | 2.55586 | 20614.381 | 98.10 |
|
||
| ^3B2 | 2 | 0.2167314 | 5.89756 | 47567.034 | 96.61 |
|
||
| ^3B2 | 3 | 0.3202071 | 8.71328 | 70277.326 | 12.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3400588 | 9.25347 | 74634.278 | 41.55 |
|
||
| ^1A2 | 2 | 0.4171179 | 11.35036 | 91546.803 | 41.75 |
|
||
| ^1A2 | 3 | 0.4991785 | 13.58334 | 109557.013 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3575032 | 9.72816 | 78462.873 | 0.00 |
|
||
| ^3A2 | 2 | 0.3785012 | 10.29954 | 83071.421 | 96.79 |
|
||
| ^3A2 | 3 | 0.5040554 | 13.71605 | 110627.381 | 0.91 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.2181921223
|
||
2 ^1A1 -7.0789276113
|
||
3 ^1A1 -7.0680164869
|
||
1 ^3A1 -7.2362757199
|
||
2 ^3A1 -7.1027361183
|
||
3 ^3A1 -7.0710527443
|
||
1 ^1B1 -7.1615284087
|
||
2 ^1B1 -7.0583993819
|
||
3 ^1B1 -6.9182905016
|
||
1 ^3B1 -7.1939824697
|
||
2 ^3B1 -7.0711771431
|
||
3 ^3B1 -6.9677014368
|
||
1 ^1B2 -7.1615284087
|
||
2 ^1B2 -7.0583993819
|
||
3 ^1B2 -6.9182905016
|
||
1 ^3B2 -7.1939824697
|
||
2 ^3B2 -7.0711771431
|
||
3 ^3B2 -6.9677014368
|
||
1 ^1A2 -6.9478497036
|
||
2 ^1A2 -6.8707905690
|
||
3 ^1A2 -6.7887300151
|
||
1 ^3A2 -6.9304053424
|
||
2 ^3A2 -6.9094072534
|
||
3 ^3A2 -6.7838530598
|
||
|
||
|
||
Total SCF energy: -7.2509166233
|
||
Total RSTAR energy: -7.2879084996
|
||
Total CC3 energy: -7.2879085044
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0697164 | 1.89708 | 15300.979 | 88.44 |
|
||
| ^1A1 | 2 | 0.2089809 | 5.68666 | 45866.004 | 90.02 |
|
||
| ^1A1 | 3 | 0.2198920 | 5.98357 | 48260.719 | 86.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0516328 | 1.40500 | 11332.086 | 99.13 |
|
||
| ^3A1 | 2 | 0.1851724 | 5.03880 | 40640.642 | 96.93 |
|
||
| ^3A1 | 3 | 0.2168558 | 5.90095 | 47594.339 | 96.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1263801 | 3.43898 | 27737.225 | 84.48 |
|
||
| ^1B1 | 2 | 0.2295091 | 6.24526 | 50371.430 | 86.77 |
|
||
| ^1B1 | 3 | 0.3696180 | 10.05782 | 81121.774 | 9.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.0939260 | 2.55586 | 20614.382 | 98.10 |
|
||
| ^3B1 | 2 | 0.2167314 | 5.89756 | 47567.036 | 96.61 |
|
||
| ^3B1 | 3 | 0.3202071 | 8.71328 | 70277.327 | 12.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1263801 | 3.43898 | 27737.225 | 84.48 |
|
||
| ^1B2 | 2 | 0.2295091 | 6.24526 | 50371.430 | 86.77 |
|
||
| ^1B2 | 3 | 0.3696180 | 10.05782 | 81121.774 | 9.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.0939260 | 2.55586 | 20614.382 | 98.10 |
|
||
| ^3B2 | 2 | 0.2167314 | 5.89756 | 47567.036 | 96.61 |
|
||
| ^3B2 | 3 | 0.3202071 | 8.71328 | 70277.327 | 12.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3400588 | 9.25347 | 74634.279 | 41.55 |
|
||
| ^1A2 | 2 | 0.4171179 | 11.35036 | 91546.804 | 41.75 |
|
||
| ^1A2 | 3 | 0.4991785 | 13.58334 | 109557.014 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3575032 | 9.72816 | 78462.874 | 0.00 |
|
||
| ^3A2 | 2 | 0.3785013 | 10.29954 | 83071.423 | 96.79 |
|
||
| ^3A2 | 3 | 0.5040554 | 13.71605 | 110627.382 | 0.91 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.2181921141
|
||
2 ^1A1 -7.0789276097
|
||
3 ^1A1 -7.0680164864
|
||
1 ^3A1 -7.2362757226
|
||
2 ^3A1 -7.1027361131
|
||
3 ^3A1 -7.0710527395
|
||
1 ^1B1 -7.1615284083
|
||
2 ^1B1 -7.0583993823
|
||
3 ^1B1 -6.9182905040
|
||
1 ^3B1 -7.1939824703
|
||
2 ^3B1 -7.0711771383
|
||
3 ^3B1 -6.9677014380
|
||
1 ^1B2 -7.1615284083
|
||
2 ^1B2 -7.0583993823
|
||
3 ^1B2 -6.9182905040
|
||
1 ^3B2 -7.1939824703
|
||
2 ^3B2 -7.0711771383
|
||
3 ^3B2 -6.9677014380
|
||
1 ^1A2 -6.9478497046
|
||
2 ^1A2 -6.8707905681
|
||
3 ^1A2 -6.7887300151
|
||
1 ^3A2 -6.9304053424
|
||
2 ^3A2 -6.9094072489
|
||
3 ^3A2 -6.7838530598
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 119.321 16.544
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:14 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 minute 59 seconds
|
||
Total wall time used in DALTON: 16.59 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:14 2019
|
||
Host name : nazare078.cluster
|