8158 lines
336 KiB
Plaintext
8158 lines
336 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 17:21:22 2019
|
||
Host name : nazare070.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 1.800
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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 -0.22608717 Isotope 1
|
||
1 : 0.00000000 0.00000000 1.57391283 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 -0.2260871678
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5739128322
|
||
|
||
|
||
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 : 0.952519 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 0.952519
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.799541 0.000000 1.000000 0.000000
|
||
IC 0.799541 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 632086.66 MHz ( 21.084141 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.666666666667 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 0.89565133 2.27651846 7.59364819
|
||
|
||
|
||
|
||
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: 0.03 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
|
||
-2.527582 -0.549509 -0.159752 -0.067156
|
||
|
||
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 17:21:22 2019
|
||
Host name : nazare070.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 -7.82659557949 5.18D-01 -7.83D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.903964
|
||
@ MULPOP Li 0.57; H -0.57;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.85175357146 1.41D-01 -2.52D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.929654
|
||
@ MULPOP Li -0.13; H 0.13;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.85512114191 3.85D-02 -3.37D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.935139
|
||
@ MULPOP Li -0.31; H 0.31;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.85575126869 1.26D-02 -6.30D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.936136
|
||
@ MULPOP Li -0.32; H 0.32;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.85585093383 2.86D-03 -9.97D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.936391
|
||
@ MULPOP Li -0.32; H 0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.85585682074 3.36D-04 -5.89D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.936425
|
||
@ MULPOP Li -0.32; H 0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.85585688275 3.10D-05 -6.20D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.936439
|
||
@ MULPOP Li -0.32; H 0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.85585688305 4.59D-06 -2.98D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.936439
|
||
@ MULPOP Li -0.32; H 0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.85585688306 5.99D-07 -5.79D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.855856883058 5.99D-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 -2.44828643 -0.32116075 0.00783902 0.09302692 0.14720867
|
||
0.33915093 0.37688776 0.66974482 0.90652978 1.50339485
|
||
2.56070293
|
||
|
||
2 B1 0.04625775 0.18365252 0.37176632 1.78041685
|
||
|
||
3 B2 0.04625775 0.18365252 0.37176632 1.78041685
|
||
|
||
4 A2 0.37688776
|
||
|
||
E(LUMO) : 0.00783902 au (symmetry 1)
|
||
- E(HOMO) : -0.32116075 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32899977 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.018 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.855856883058
|
||
@ Nuclear repulsion: 1.666666666667
|
||
@ Electronic energy: -9.522523549725
|
||
|
||
@ Final gradient norm: 0.000000599193
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:22 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9860 -0.0247 -0.0404 0.0499 -0.0902 0.0409 0.0000
|
||
2 Li :s -0.0201 0.5903 0.0576 0.1476 -0.5985 0.0850 -0.0000
|
||
3 Li :s -0.0004 0.0047 0.8915 -0.7659 1.4424 -0.3056 -0.0000
|
||
4 Li :pz -0.0130 0.4827 -0.1222 0.4751 0.9883 0.2284 0.0000
|
||
5 Li :pz 0.0042 -0.0643 -0.5125 -1.0630 -0.4136 -0.1753 -0.0000
|
||
6 Li :dxx 0.0028 -0.0293 -0.0424 0.0034 -0.1660 0.3499 -0.5000
|
||
7 Li :dyy 0.0028 -0.0293 -0.0424 0.0034 -0.1660 0.3499 0.5000
|
||
8 Li :dzz 0.0003 0.0357 0.0091 0.0404 -0.1492 -0.4713 0.0000
|
||
9 H :s 0.0414 0.8358 -0.1564 0.1744 -0.0800 -0.1939 0.0000
|
||
10 H :s -0.0104 -0.5079 -0.1151 0.1137 -0.4875 0.2283 -0.0000
|
||
11 H :pz -0.0032 -0.0315 0.0171 -0.0147 0.0546 0.0214 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s 0.3523 0.3102 -2.7045 4.7250
|
||
2 Li :s 2.2058 1.6005 -7.0449 10.7377
|
||
3 Li :s 0.5825 0.1459 0.8547 -1.0814
|
||
4 Li :pz -0.6183 0.0475 -2.9905 4.0666
|
||
5 Li :pz 0.2445 -0.2903 0.4139 -0.5709
|
||
6 Li :dxx -0.6980 -0.6858 0.9716 -1.4670
|
||
7 Li :dyy -0.6980 -0.6858 0.9716 -1.4670
|
||
8 Li :dzz -0.9935 -0.5739 -0.0621 -0.4361
|
||
9 H :s 0.9643 -2.3284 0.5930 -0.3095
|
||
10 H :s -0.4677 2.9232 4.6000 -7.0328
|
||
11 H :pz 0.0142 0.1690 0.7433 0.9173
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0523 1.2758 0.1283 -0.4131
|
||
2 Li :px 0.9640 -0.8486 -0.0353 0.1716
|
||
3 Li :dxz -0.0523 -0.0925 1.0006 -0.3391
|
||
4 H :px 0.0137 0.0008 -0.0194 1.1121
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0523 1.2758 0.1283 -0.4131
|
||
2 Li :py 0.9640 -0.8486 -0.0353 0.1716
|
||
3 Li :dyz -0.0523 -0.0925 1.0006 -0.3391
|
||
4 H :py 0.0137 0.0008 -0.0194 1.1121
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.04 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:22 2019
|
||
Host name : nazare070.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4483
|
||
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 : -7.8806047623953024
|
||
Iter. 1: Coupled cluster CC2 energy : -7.8806039688027205
|
||
Iter. 2: Coupled cluster CC2 energy : -7.8806600813825005
|
||
Iter. 3: Coupled cluster CC2 energy : -7.8806669429428906
|
||
Iter. 4: Coupled cluster CC2 energy : -7.8806657056334348
|
||
Iter. 5: Coupled cluster CC2 energy : -7.8806659088023396
|
||
Iter. 6: Coupled cluster CC2 energy : -7.8806659281616769
|
||
Iter. 7: Coupled cluster CC2 energy : -7.8806659303659421
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.880665930366
|
||
Final 2-norm of the CC vector function: 1.17746134D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8558568831
|
||
|
||
Total MP2 energy: -7.8806047624
|
||
|
||
Total CC2 energy: -7.8806659304
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.1465528785 3.9879066831
|
||
2 0.2541703767 6.9163277746
|
||
3 0.2834806996 7.7139022319
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.734113051895402
|
||
@@ 1 2 -7.626495553688312
|
||
@@ 1 3 -7.597185230804645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7123 %
|
||
|
||
Double Excitation Contribution : 3.2877 %
|
||
|
||
||T1||/||T2|| : 5.4237
|
||
|
||
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 | | 0.914851 |
|
||
| 1 1 | 3 1 | 3 | | -0.321485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076721 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104234 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.076548 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.055116 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.050813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.196685
|
||
|
||
Printed all double excitations greater than 0.036264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9589 %
|
||
|
||
Double Excitation Contribution : 3.0411 %
|
||
|
||
||T1||/||T2|| : 5.6464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.965840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050304 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115036 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.054271 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.067327 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.053799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196935
|
||
|
||
Printed all double excitations greater than 0.034878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2116 %
|
||
|
||
Double Excitation Contribution : 3.7884 %
|
||
|
||
||T1||/||T2|| : 5.0395
|
||
|
||
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 | | 0.336145 |
|
||
| 1 1 | 3 1 | 3 | | 0.909827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041261 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.046846 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084630 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.099399 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.077271 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.056060 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.196175
|
||
|
||
Printed all double excitations greater than 0.038928
|
||
|
||
--------------------------
|
||
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 0.1267505341 3.4490574810
|
||
2 0.2241679723 6.0999208214
|
||
3 0.2830032726 7.7009107823
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.753915396308719
|
||
@@ 1 2 -7.656497958082713
|
||
@@ 1 3 -7.597662657807233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4742 %
|
||
|
||
||T1||/||T2|| : 14.4865
|
||
|
||
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 | | 0.872420 |
|
||
| 1 1 | 2 1 | 2 | | -0.352924 |
|
||
| 1 1 | 3 1 | 3 | | -0.282489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034083 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034542 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.027003 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.026848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199525
|
||
|
||
|
||
Printed all double excitations greater than 0.013773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6555 %
|
||
|
||
||T1||/||T2|| : 12.3108
|
||
|
||
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 | | 0.303757 |
|
||
| 1 1 | 2 1 | 2 | | 0.899568 |
|
||
| 1 1 | 3 1 | 3 | | -0.246905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052411 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.016633 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.026458 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.035384 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.029446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199343
|
||
|
||
|
||
Printed all double excitations greater than 0.016193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1030 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8970 %
|
||
|
||
||T1||/||T2|| : 10.5113
|
||
|
||
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 | | 0.355284 |
|
||
| 1 1 | 3 1 | 3 | | 0.915664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037606 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.032997 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.047597 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.037932 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.030249 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.027200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018942
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1881066949 5.1186435477
|
||
2 0.2917273428 7.9383048083
|
||
3 0.4601912928 12.5224420777
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.692559235452847
|
||
@@ 2 2 -7.588938587609746
|
||
@@ 2 3 -7.420474637593263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8091 %
|
||
|
||
Double Excitation Contribution : 4.1909 %
|
||
|
||
||T1||/||T2|| : 4.7813
|
||
|
||
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 | | 0.891013 |
|
||
| 2 1 | 2 1 | 2 | | 0.403208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.086733 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110458 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081004 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.065823 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.057304 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.195764
|
||
|
||
Printed all double excitations greater than 0.040943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3872 %
|
||
|
||
Double Excitation Contribution : 3.6128 %
|
||
|
||
||T1||/||T2|| : 5.1652
|
||
|
||
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 | | -0.400519 |
|
||
| 2 1 | 2 1 | 2 | | 0.896144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.042627 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.071258 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.039504 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.068859 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078999 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.082766 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.046260 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.058388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
Printed all single excitations greater than 0.196354
|
||
|
||
Printed all double excitations greater than 0.038015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0483 %
|
||
|
||
Double Excitation Contribution : 2.9517 %
|
||
|
||
||T1||/||T2|| : 5.7340
|
||
|
||
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 | | 0.984330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.034685 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.035195 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.052287 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084729 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.065173 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.074321 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.066188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
Printed all single excitations greater than 0.197026
|
||
|
||
Printed all double excitations greater than 0.034361
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1621152914 4.4113814814
|
||
2 0.2750645601 7.4848874264
|
||
3 0.4168768584 11.3437963634
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.718550638934993
|
||
@@ 2 2 -7.605601370303908
|
||
@@ 2 3 -7.463789071922172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4920 %
|
||
|
||
||T1||/||T2|| : 14.2209
|
||
|
||
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 | | 0.800161 |
|
||
| 2 1 | 2 1 | 2 | | 0.563418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024641 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037911 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026283 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.026335 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.023697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199507
|
||
|
||
|
||
Printed all double excitations greater than 0.014029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8433 %
|
||
|
||
||T1||/||T2|| : 10.8435
|
||
|
||
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 | | -0.583301 |
|
||
| 2 1 | 2 1 | 2 | | 0.789265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029362 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042265 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027584 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027105 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021993 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026515 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.036810 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.024644 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.022360 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.019947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5649 %
|
||
|
||
||T1||/||T2|| : 13.2669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.239886 |
|
||
| 2 1 | 3 1 | 3 | | 0.965031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.017776 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.017167 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031308 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037425 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030341 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.023312 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.023534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015032
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1881066949 5.1186435477
|
||
2 0.2917273428 7.9383048083
|
||
3 0.4601912928 12.5224420777
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.692559235452848
|
||
@@ 3 2 -7.588938587609748
|
||
@@ 3 3 -7.420474637593263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8091 %
|
||
|
||
Double Excitation Contribution : 4.1909 %
|
||
|
||
||T1||/||T2|| : 4.7813
|
||
|
||
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 | | 0.891013 |
|
||
| 3 1 | 2 1 | 2 | | 0.403208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.086733 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110458 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081004 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.065823 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.057304 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.195764
|
||
|
||
Printed all double excitations greater than 0.040943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3872 %
|
||
|
||
Double Excitation Contribution : 3.6128 %
|
||
|
||
||T1||/||T2|| : 5.1652
|
||
|
||
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 | | -0.400519 |
|
||
| 3 1 | 2 1 | 2 | | 0.896144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.042627 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.071258 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.039504 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.068859 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.078999 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.082766 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.046260 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.058388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
Printed all single excitations greater than 0.196354
|
||
|
||
Printed all double excitations greater than 0.038015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0483 %
|
||
|
||
Double Excitation Contribution : 2.9517 %
|
||
|
||
||T1||/||T2|| : 5.7340
|
||
|
||
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 | | 0.984330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.034685 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.035195 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.052287 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084729 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.065173 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.074321 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.066188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
Printed all single excitations greater than 0.197026
|
||
|
||
Printed all double excitations greater than 0.034361
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1621152914 4.4113814814
|
||
2 0.2750645601 7.4848874264
|
||
3 0.4168768584 11.3437963634
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.718550638934993
|
||
@@ 3 2 -7.605601370303910
|
||
@@ 3 3 -7.463789071922172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4920 %
|
||
|
||
||T1||/||T2|| : 14.2209
|
||
|
||
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 | | 0.800161 |
|
||
| 3 1 | 2 1 | 2 | | 0.563418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.024641 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037911 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026283 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.026335 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.023697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199507
|
||
|
||
|
||
Printed all double excitations greater than 0.014029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8433 %
|
||
|
||
||T1||/||T2|| : 10.8435
|
||
|
||
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 | | -0.583301 |
|
||
| 3 1 | 2 1 | 2 | | 0.789265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029362 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042265 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027584 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027105 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021993 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026515 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.036810 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.024644 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.022360 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.019947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5649 %
|
||
|
||
||T1||/||T2|| : 13.2669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.239886 |
|
||
| 3 1 | 3 1 | 3 | | 0.965031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.017776 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.017167 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031308 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037425 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030341 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.023312 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.023534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015032
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
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 0.4441100147 12.0848482420
|
||
2 0.7354083537 20.0114792631
|
||
3 0.8722317795 23.7346340722
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.436555915646442
|
||
@@ 4 2 -7.145257576689364
|
||
@@ 4 3 -7.008434150861963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6351 %
|
||
|
||
Double Excitation Contribution : 4.3649 %
|
||
|
||
||T1||/||T2|| : 4.6808
|
||
|
||
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 | | 0.977932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045428 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.044313 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.044313 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.059036 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.077226 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.093023 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.092160 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.061551 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.059007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9981
|
||
|
||
Printed all single excitations greater than 0.977932
|
||
|
||
Printed all double excitations greater than 0.041785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1786 %
|
||
|
||
Double Excitation Contribution : 99.8214 %
|
||
|
||
||T1||/||T2|| : 0.0423
|
||
|
||
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 | | 0.042262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.042262
|
||
|
||
Printed all double excitations greater than 0.199821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7346 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 | -0.707102 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 |
|
||
+=============================================================================+
|
||
|
||
|
||
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. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
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 0.4409619049 11.9991838171
|
||
2 0.7348370092 19.9959321898
|
||
3 0.8722339101 23.7346920483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.439704025431292
|
||
@@ 4 2 -7.145828921137930
|
||
@@ 4 3 -7.008432020278542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5611 %
|
||
|
||
||T1||/||T2|| : 13.3129
|
||
|
||
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 | | 0.997191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.029815 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.041478 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.033962 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.028018 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.028808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.199438
|
||
|
||
|
||
Printed all double excitations greater than 0.014981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9959 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 : 23.7347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9980 %
|
||
|
||
||T1||/||T2|| : 0.0045
|
||
|
||
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 | | 0.004482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000896
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
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 : -7.8806659303659421
|
||
Iter. 1: Coupled cluster CCSD energy : -7.8873080058231357
|
||
Iter. 2: Coupled cluster CCSD energy : -7.8902511921820357
|
||
Iter. 3: Coupled cluster CCSD energy : -7.8903613138332842
|
||
Iter. 4: Coupled cluster CCSD energy : -7.8904116447340913
|
||
Iter. 5: Coupled cluster CCSD energy : -7.8904095400840095
|
||
Iter. 6: Coupled cluster CCSD energy : -7.8904095966261885
|
||
Iter. 7: Coupled cluster CCSD energy : -7.8904118316103826
|
||
Iter. 8: Coupled cluster CCSD energy : -7.8904121965845180
|
||
Iter. 9: Coupled cluster CCSD energy : -7.8904120820865344
|
||
Iter. 10: Coupled cluster CCSD energy : -7.8904120135351379
|
||
Iter. 11: Coupled cluster CCSD energy : -7.8904120091653329
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.890412009165
|
||
Final 2-norm of the CC vector function: 2.90538151D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8558568831
|
||
|
||
Total RSTAR energy: -7.8806659304
|
||
|
||
Total CCSD energy: -7.8904120092
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.1377841601 3.7492977187
|
||
2 0.2440691226 6.6414586681
|
||
3 0.2770299545 7.5383685294
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.752627849060074
|
||
@@ 1 2 -7.646342886592404
|
||
@@ 1 3 -7.613382054672451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5374 %
|
||
|
||
Double Excitation Contribution : 8.4626 %
|
||
|
||
||T1||/||T2|| : 3.2889
|
||
|
||
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 | | 0.887651 |
|
||
| 1 1 | 3 1 | 3 | | -0.313770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104123 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162807 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119676 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.093490 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.106670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.191350
|
||
|
||
Printed all double excitations greater than 0.058181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2548 %
|
||
|
||
Double Excitation Contribution : 7.7452 %
|
||
|
||
||T1||/||T2|| : 3.4513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.935512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088833 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162623 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095838 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.120260 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.192099
|
||
|
||
Printed all double excitations greater than 0.055661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9489 %
|
||
|
||
Double Excitation Contribution : 8.0511 %
|
||
|
||
||T1||/||T2|| : 3.3794
|
||
|
||
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 | | 0.336819 |
|
||
| 1 1 | 3 1 | 3 | | 0.882612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100413 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.058805 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145488 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.115245 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.097431 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.108324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.191780
|
||
|
||
Printed all double excitations greater than 0.056749
|
||
|
||
--------------------------
|
||
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 0.1247210495 3.3938323976
|
||
2 0.2199870982 5.9861534510
|
||
3 0.2761920619 7.5155683134
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.765690959643724
|
||
@@ 1 2 -7.670424910941419
|
||
@@ 1 3 -7.614219947217824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2108 %
|
||
|
||
||T1||/||T2|| : 9.0326
|
||
|
||
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 | | 0.880595 |
|
||
| 1 1 | 2 1 | 2 | | -0.321664 |
|
||
| 1 1 | 3 1 | 3 | | -0.289934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053225 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049164 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.047251 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.049128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6385 %
|
||
|
||
||T1||/||T2|| : 7.7481
|
||
|
||
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 | | 0.251923 |
|
||
| 1 1 | 2 1 | 2 | | 0.912843 |
|
||
| 1 1 | 3 1 | 3 | | -0.240857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075446 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026149 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044526 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.051820 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1591 %
|
||
|
||
||T1||/||T2|| : 6.7317
|
||
|
||
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 | | 0.355503 |
|
||
| 1 1 | 3 1 | 3 | | 0.907093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042508 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055208 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072584 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057116 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.050958 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.054166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.197829
|
||
|
||
|
||
Printed all double excitations greater than 0.029388
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1787328972 4.8635695379
|
||
2 0.2840720641 7.7299940803
|
||
3 0.4493108168 12.2263692656
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.711679111921894
|
||
@@ 2 2 -7.606339945036947
|
||
@@ 2 3 -7.441101192367960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6131 %
|
||
|
||
Double Excitation Contribution : 9.3869 %
|
||
|
||
||T1||/||T2|| : 3.1070
|
||
|
||
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 | | 0.860995 |
|
||
| 2 1 | 2 1 | 2 | | 0.403331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190382
|
||
|
||
Printed all double excitations greater than 0.061276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5494 %
|
||
|
||
Double Excitation Contribution : 8.4506 %
|
||
|
||
||T1||/||T2|| : 3.2914
|
||
|
||
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 | | -0.407360 |
|
||
| 2 1 | 2 1 | 2 | | 0.865527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.191363
|
||
|
||
Printed all double excitations greater than 0.058140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3310 %
|
||
|
||
Double Excitation Contribution : 8.6690 %
|
||
|
||
||T1||/||T2|| : 3.2458
|
||
|
||
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 | | 0.953945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.191135
|
||
|
||
Printed all double excitations greater than 0.058886
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1579838913 4.2989603640
|
||
2 0.2692615163 7.3269785718
|
||
3 0.4104311078 11.1683985667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.732428117907022
|
||
@@ 2 2 -7.621150492910749
|
||
@@ 2 3 -7.479980901343190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
|
||
|
||
||T1||/||T2|| : 7.8751
|
||
|
||
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 | | 0.806813 |
|
||
| 2 1 | 2 1 | 2 | | 0.548101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
|
||
|
||
||T1||/||T2|| : 6.9678
|
||
|
||
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 | | -0.559432 |
|
||
| 2 1 | 2 1 | 2 | | 0.800547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197972
|
||
|
||
|
||
Printed all double excitations greater than 0.028412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8549 %
|
||
|
||
||T1||/||T2|| : 7.2740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.215652 |
|
||
| 2 1 | 3 1 | 3 | | 0.964366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027239
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1787328972 4.8635695379
|
||
2 0.2840720641 7.7299940803
|
||
3 0.4493108168 12.2263692656
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.711679111921895
|
||
@@ 3 2 -7.606339945036946
|
||
@@ 3 3 -7.441101192367960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6131 %
|
||
|
||
Double Excitation Contribution : 9.3869 %
|
||
|
||
||T1||/||T2|| : 3.1070
|
||
|
||
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 | | 0.860995 |
|
||
| 3 1 | 2 1 | 2 | | 0.403331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190382
|
||
|
||
Printed all double excitations greater than 0.061276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5494 %
|
||
|
||
Double Excitation Contribution : 8.4506 %
|
||
|
||
||T1||/||T2|| : 3.2914
|
||
|
||
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 | | -0.407360 |
|
||
| 3 1 | 2 1 | 2 | | 0.865527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.191363
|
||
|
||
Printed all double excitations greater than 0.058140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3310 %
|
||
|
||
Double Excitation Contribution : 8.6690 %
|
||
|
||
||T1||/||T2|| : 3.2458
|
||
|
||
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 | | 0.953945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.191135
|
||
|
||
Printed all double excitations greater than 0.058886
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1579838913 4.2989603640
|
||
2 0.2692615163 7.3269785718
|
||
3 0.4104311078 11.1683985667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.732428117907021
|
||
@@ 3 2 -7.621150492910749
|
||
@@ 3 3 -7.479980901343189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
|
||
|
||
||T1||/||T2|| : 7.8751
|
||
|
||
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 | | 0.806813 |
|
||
| 3 1 | 2 1 | 2 | | 0.548101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
|
||
|
||
||T1||/||T2|| : 6.9678
|
||
|
||
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 | | -0.559432 |
|
||
| 3 1 | 2 1 | 2 | | 0.800547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197972
|
||
|
||
|
||
Printed all double excitations greater than 0.028412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8549 %
|
||
|
||
||T1||/||T2|| : 7.2740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.215652 |
|
||
| 3 1 | 3 1 | 3 | | 0.964366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027239
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4303577262 11.7106294349
|
||
2 0.5947606426 16.1842603577
|
||
3 0.7018190876 19.0974688392
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.460054282981730
|
||
@@ 4 2 -7.295651366604536
|
||
@@ 4 3 -7.188592921541017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3985 %
|
||
|
||
Double Excitation Contribution : 11.6015 %
|
||
|
||
||T1||/||T2|| : 2.7604
|
||
|
||
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 | | 0.940205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080094 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.080094 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.107225 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.070736 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070736 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106100 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148434 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.113928 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.102028 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.110814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.940205
|
||
|
||
Printed all double excitations greater than 0.068122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9017 %
|
||
|
||
Double Excitation Contribution : 98.0983 %
|
||
|
||
||T1||/||T2|| : 0.1392
|
||
|
||
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 | | -0.137902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.454293 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462518 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.205896 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462518 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.369010 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.205896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9350
|
||
|
||
Printed all single excitations greater than 0.027580
|
||
|
||
Printed all double excitations greater than 0.198089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0975 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 | -0.646266 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.271090 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.646266 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.271089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
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 0.4320710165 11.7572504368
|
||
2 0.5739351683 15.6175703756
|
||
3 0.7067815283 19.2325037191
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.458340992633129
|
||
@@ 4 2 -7.316476840888803
|
||
@@ 4 3 -7.183630480863540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0222 %
|
||
|
||
||T1||/||T2|| : 6.9606
|
||
|
||
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 | | 0.989837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057517 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079244 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059762 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.052917 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.989837
|
||
|
||
|
||
Printed all double excitations greater than 0.028441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6176 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 | -0.438902 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.464811 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.221170 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.464811 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.419401 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205523 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.221171 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.7544 %
|
||
|
||
||T1||/||T2|| : 0.0496
|
||
|
||
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 | | 0.049558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.644502 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.267776 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.644509 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.267773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.049558
|
||
|
||
|
||
Printed all double excitations greater than 0.199754
|
||
|
||
|
||
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 : -7.8904120091653329
|
||
Iter. 1: Coupled cluster CC3 energy : -7.8904120129827469
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.890412012983
|
||
Final 2-norm of the CC vector function: 1.27293485D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8558568831
|
||
|
||
Total RSTAR energy: -7.8904120092
|
||
|
||
Total CC3 energy: -7.8904120130
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.277030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1377841625 3.7492977837
|
||
2 0.2440691186 6.6414585597
|
||
3 0.2770299568 7.5383685929
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.752627850486560
|
||
@@ 1 2 -7.646342894394006
|
||
@@ 1 3 -7.613382056155017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5374 %
|
||
|
||
Double Excitation Contribution : 8.4626 %
|
||
|
||
||T1||/||T2|| : 3.2889
|
||
|
||
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 | | 0.887651 |
|
||
| 1 1 | 3 1 | 3 | | -0.313770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104123 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162807 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119676 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.093490 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.106670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.191350
|
||
|
||
Printed all double excitations greater than 0.058181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2548 %
|
||
|
||
Double Excitation Contribution : 7.7452 %
|
||
|
||
||T1||/||T2|| : 3.4513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.935512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088833 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162623 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095838 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.120260 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.192099
|
||
|
||
Printed all double excitations greater than 0.055661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9489 %
|
||
|
||
Double Excitation Contribution : 8.0511 %
|
||
|
||
||T1||/||T2|| : 3.3794
|
||
|
||
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 | | 0.336819 |
|
||
| 1 1 | 3 1 | 3 | | 0.882612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100413 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.058805 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145488 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.115245 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.097431 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.108324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.191780
|
||
|
||
Printed all double excitations greater than 0.056749
|
||
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= 0.277030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137784 3.749298
|
||
2 0.244069 6.641459
|
||
3 0.277030 7.538369
|
||
|
||
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 -7.613382056155018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5374 %
|
||
|
||
Double Excitation Contribution : 8.4626 %
|
||
|
||
||T1||/||T2|| : 3.2889
|
||
|
||
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 | | 0.887651 |
|
||
| 1 1 | 3 1 | 3 | | -0.313770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104123 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162807 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119676 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.093490 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.106670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.191350
|
||
|
||
Printed all double excitations greater than 0.058181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2548 %
|
||
|
||
Double Excitation Contribution : 7.7452 %
|
||
|
||
||T1||/||T2|| : 3.4513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.935512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088833 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162623 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095838 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.120260 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.192099
|
||
|
||
Printed all double excitations greater than 0.055661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9489 %
|
||
|
||
Double Excitation Contribution : 8.0511 %
|
||
|
||
||T1||/||T2|| : 3.3794
|
||
|
||
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 | | 0.336819 |
|
||
| 1 1 | 3 1 | 3 | | 0.882612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100413 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.058805 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145488 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.115245 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.097431 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.108324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.191780
|
||
|
||
Printed all double excitations greater than 0.056749
|
||
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= 0.244069
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137784 3.749298
|
||
2 0.244069 6.641459
|
||
|
||
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 -7.646342894394006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5374 %
|
||
|
||
Double Excitation Contribution : 8.4626 %
|
||
|
||
||T1||/||T2|| : 3.2889
|
||
|
||
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 | | 0.887651 |
|
||
| 1 1 | 3 1 | 3 | | -0.313770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104123 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162807 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119676 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.093490 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.106670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.191350
|
||
|
||
Printed all double excitations greater than 0.058181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2548 %
|
||
|
||
Double Excitation Contribution : 7.7452 %
|
||
|
||
||T1||/||T2|| : 3.4513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.935512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088833 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162623 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095838 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.120260 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.114230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.192099
|
||
|
||
Printed all double excitations greater than 0.055661
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.137784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137784 3.749298
|
||
|
||
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 -7.752627850486560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5374 %
|
||
|
||
Double Excitation Contribution : 8.4626 %
|
||
|
||
||T1||/||T2|| : 3.2889
|
||
|
||
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 | | 0.887651 |
|
||
| 1 1 | 3 1 | 3 | | -0.313770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104123 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.162807 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119676 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.093490 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.106670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.191350
|
||
|
||
Printed all double excitations greater than 0.058181
|
||
|
||
--------------------------
|
||
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= 0.276192
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1247210506 3.3938324273
|
||
2 0.2199871027 5.9861535722
|
||
3 0.2761920623 7.5155683242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.765690962368325
|
||
@@ 1 2 -7.670424910304292
|
||
@@ 1 3 -7.614219950636822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2108 %
|
||
|
||
||T1||/||T2|| : 9.0326
|
||
|
||
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 | | 0.880595 |
|
||
| 1 1 | 2 1 | 2 | | -0.321664 |
|
||
| 1 1 | 3 1 | 3 | | -0.289934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053225 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049164 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.047251 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.049128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6385 %
|
||
|
||
||T1||/||T2|| : 7.7481
|
||
|
||
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 | | 0.251923 |
|
||
| 1 1 | 2 1 | 2 | | 0.912843 |
|
||
| 1 1 | 3 1 | 3 | | -0.240857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075446 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026149 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044526 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.051820 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1591 %
|
||
|
||
||T1||/||T2|| : 6.7317
|
||
|
||
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 | | 0.355503 |
|
||
| 1 1 | 3 1 | 3 | | 0.907093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042508 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055208 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072584 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057116 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.050958 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.054166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.197829
|
||
|
||
|
||
Printed all double excitations greater than 0.029388
|
||
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= 0.276192
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124721 3.393832
|
||
2 0.219987 5.986154
|
||
3 0.276192 7.515568
|
||
|
||
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 -7.614219950636822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2108 %
|
||
|
||
||T1||/||T2|| : 9.0326
|
||
|
||
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 | | 0.880595 |
|
||
| 1 1 | 2 1 | 2 | | -0.321664 |
|
||
| 1 1 | 3 1 | 3 | | -0.289934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053225 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049164 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.047251 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.049128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6385 %
|
||
|
||
||T1||/||T2|| : 7.7481
|
||
|
||
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 | | 0.251923 |
|
||
| 1 1 | 2 1 | 2 | | 0.912843 |
|
||
| 1 1 | 3 1 | 3 | | -0.240857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075446 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026149 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044526 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.051820 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1591 %
|
||
|
||
||T1||/||T2|| : 6.7317
|
||
|
||
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 | | 0.355503 |
|
||
| 1 1 | 3 1 | 3 | | 0.907093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042508 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055208 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072584 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057116 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.050958 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.054166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.197829
|
||
|
||
|
||
Printed all double excitations greater than 0.029388
|
||
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= 0.219987
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124721 3.393832
|
||
2 0.219987 5.986154
|
||
|
||
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 -7.670424910304292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2108 %
|
||
|
||
||T1||/||T2|| : 9.0326
|
||
|
||
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 | | 0.880595 |
|
||
| 1 1 | 2 1 | 2 | | -0.321664 |
|
||
| 1 1 | 3 1 | 3 | | -0.289934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053225 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049164 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.047251 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.049128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6385 %
|
||
|
||
||T1||/||T2|| : 7.7481
|
||
|
||
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 | | 0.251923 |
|
||
| 1 1 | 2 1 | 2 | | 0.912843 |
|
||
| 1 1 | 3 1 | 3 | | -0.240857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.075446 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026149 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044526 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.051820 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025600
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.124721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124721 3.393832
|
||
|
||
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 -7.765690962368325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2108 %
|
||
|
||
||T1||/||T2|| : 9.0326
|
||
|
||
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 | | 0.880595 |
|
||
| 1 1 | 2 1 | 2 | | -0.321664 |
|
||
| 1 1 | 3 1 | 3 | | -0.289934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053225 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049164 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.047251 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.049128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022008
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.449311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1787328993 4.8635695943
|
||
2 0.2840720665 7.7299941437
|
||
3 0.4493108188 12.2263693205
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.711679113665959
|
||
@@ 2 2 -7.606339946523805
|
||
@@ 2 3 -7.441101194165368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6131 %
|
||
|
||
Double Excitation Contribution : 9.3869 %
|
||
|
||
||T1||/||T2|| : 3.1070
|
||
|
||
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 | | 0.860995 |
|
||
| 2 1 | 2 1 | 2 | | 0.403331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190382
|
||
|
||
Printed all double excitations greater than 0.061276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5494 %
|
||
|
||
Double Excitation Contribution : 8.4506 %
|
||
|
||
||T1||/||T2|| : 3.2914
|
||
|
||
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 | | -0.407360 |
|
||
| 2 1 | 2 1 | 2 | | 0.865527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.191363
|
||
|
||
Printed all double excitations greater than 0.058140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3310 %
|
||
|
||
Double Excitation Contribution : 8.6690 %
|
||
|
||
||T1||/||T2|| : 3.2458
|
||
|
||
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 | | 0.953945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.191135
|
||
|
||
Printed all double excitations greater than 0.058886
|
||
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= 0.449311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178733 4.863570
|
||
2 0.284072 7.729994
|
||
3 0.449311 12.226369
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.441101194165368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6131 %
|
||
|
||
Double Excitation Contribution : 9.3869 %
|
||
|
||
||T1||/||T2|| : 3.1070
|
||
|
||
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 | | 0.860995 |
|
||
| 2 1 | 2 1 | 2 | | 0.403331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190382
|
||
|
||
Printed all double excitations greater than 0.061276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5494 %
|
||
|
||
Double Excitation Contribution : 8.4506 %
|
||
|
||
||T1||/||T2|| : 3.2914
|
||
|
||
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 | | -0.407360 |
|
||
| 2 1 | 2 1 | 2 | | 0.865527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.191363
|
||
|
||
Printed all double excitations greater than 0.058140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3310 %
|
||
|
||
Double Excitation Contribution : 8.6690 %
|
||
|
||
||T1||/||T2|| : 3.2458
|
||
|
||
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 | | 0.953945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.191135
|
||
|
||
Printed all double excitations greater than 0.058886
|
||
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= 0.284072
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178733 4.863570
|
||
2 0.284072 7.729994
|
||
|
||
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 -7.606339946523805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6131 %
|
||
|
||
Double Excitation Contribution : 9.3869 %
|
||
|
||
||T1||/||T2|| : 3.1070
|
||
|
||
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 | | 0.860995 |
|
||
| 2 1 | 2 1 | 2 | | 0.403331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190382
|
||
|
||
Printed all double excitations greater than 0.061276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5494 %
|
||
|
||
Double Excitation Contribution : 8.4506 %
|
||
|
||
||T1||/||T2|| : 3.2914
|
||
|
||
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 | | -0.407360 |
|
||
| 2 1 | 2 1 | 2 | | 0.865527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.191363
|
||
|
||
Printed all double excitations greater than 0.058140
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178733 4.863570
|
||
|
||
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 -7.711679113665960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6131 %
|
||
|
||
Double Excitation Contribution : 9.3869 %
|
||
|
||
||T1||/||T2|| : 3.1070
|
||
|
||
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 | | 0.860995 |
|
||
| 2 1 | 2 1 | 2 | | 0.403331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190382
|
||
|
||
Printed all double excitations greater than 0.061276
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.410431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1579838924 4.2989603941
|
||
2 0.2692615164 7.3269785753
|
||
3 0.4104311090 11.1683985976
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.732428120619964
|
||
@@ 2 2 -7.621150496597675
|
||
@@ 2 3 -7.479980904023511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
|
||
|
||
||T1||/||T2|| : 7.8751
|
||
|
||
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 | | 0.806813 |
|
||
| 2 1 | 2 1 | 2 | | 0.548101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
|
||
|
||
||T1||/||T2|| : 6.9678
|
||
|
||
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 | | -0.559432 |
|
||
| 2 1 | 2 1 | 2 | | 0.800547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197972
|
||
|
||
|
||
Printed all double excitations greater than 0.028412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8549 %
|
||
|
||
||T1||/||T2|| : 7.2740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.215652 |
|
||
| 2 1 | 3 1 | 3 | | 0.964366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027239
|
||
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= 0.410431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157984 4.298960
|
||
2 0.269262 7.326979
|
||
3 0.410431 11.168399
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.479980904023511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
|
||
|
||
||T1||/||T2|| : 7.8751
|
||
|
||
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 | | 0.806813 |
|
||
| 2 1 | 2 1 | 2 | | 0.548101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
|
||
|
||
||T1||/||T2|| : 6.9678
|
||
|
||
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 | | -0.559432 |
|
||
| 2 1 | 2 1 | 2 | | 0.800547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197972
|
||
|
||
|
||
Printed all double excitations greater than 0.028412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8549 %
|
||
|
||
||T1||/||T2|| : 7.2740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.215652 |
|
||
| 2 1 | 3 1 | 3 | | 0.964366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027239
|
||
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= 0.269262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157984 4.298960
|
||
2 0.269262 7.326979
|
||
|
||
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 -7.621150496597675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
|
||
|
||
||T1||/||T2|| : 7.8751
|
||
|
||
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 | | 0.806813 |
|
||
| 2 1 | 2 1 | 2 | | 0.548101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
|
||
|
||
||T1||/||T2|| : 6.9678
|
||
|
||
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 | | -0.559432 |
|
||
| 2 1 | 2 1 | 2 | | 0.800547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197972
|
||
|
||
|
||
Printed all double excitations greater than 0.028412
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157984 4.298960
|
||
|
||
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 -7.732428120619964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
|
||
|
||
||T1||/||T2|| : 7.8751
|
||
|
||
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 | | 0.806813 |
|
||
| 2 1 | 2 1 | 2 | | 0.548101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.449311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1787328993 4.8635695943
|
||
2 0.2840720665 7.7299941437
|
||
3 0.4493108188 12.2263693205
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.711679113665960
|
||
@@ 3 2 -7.606339946523806
|
||
@@ 3 3 -7.441101194165368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6131 %
|
||
|
||
Double Excitation Contribution : 9.3869 %
|
||
|
||
||T1||/||T2|| : 3.1070
|
||
|
||
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 | | 0.860995 |
|
||
| 3 1 | 2 1 | 2 | | 0.403331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190382
|
||
|
||
Printed all double excitations greater than 0.061276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5494 %
|
||
|
||
Double Excitation Contribution : 8.4506 %
|
||
|
||
||T1||/||T2|| : 3.2914
|
||
|
||
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 | | -0.407360 |
|
||
| 3 1 | 2 1 | 2 | | 0.865527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.191363
|
||
|
||
Printed all double excitations greater than 0.058140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3310 %
|
||
|
||
Double Excitation Contribution : 8.6690 %
|
||
|
||
||T1||/||T2|| : 3.2458
|
||
|
||
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 | | 0.953945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.191135
|
||
|
||
Printed all double excitations greater than 0.058886
|
||
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= 0.449311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178733 4.863570
|
||
2 0.284072 7.729994
|
||
3 0.449311 12.226369
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.441101194165368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6131 %
|
||
|
||
Double Excitation Contribution : 9.3869 %
|
||
|
||
||T1||/||T2|| : 3.1070
|
||
|
||
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 | | 0.860995 |
|
||
| 3 1 | 2 1 | 2 | | 0.403331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190382
|
||
|
||
Printed all double excitations greater than 0.061276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5494 %
|
||
|
||
Double Excitation Contribution : 8.4506 %
|
||
|
||
||T1||/||T2|| : 3.2914
|
||
|
||
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 | | -0.407360 |
|
||
| 3 1 | 2 1 | 2 | | 0.865527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.191363
|
||
|
||
Printed all double excitations greater than 0.058140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3310 %
|
||
|
||
Double Excitation Contribution : 8.6690 %
|
||
|
||
||T1||/||T2|| : 3.2458
|
||
|
||
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 | | 0.953945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.099490 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.163696 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.112058 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.127903 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.191135
|
||
|
||
Printed all double excitations greater than 0.058886
|
||
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= 0.284072
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178733 4.863570
|
||
2 0.284072 7.729994
|
||
|
||
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 -7.606339946523806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6131 %
|
||
|
||
Double Excitation Contribution : 9.3869 %
|
||
|
||
||T1||/||T2|| : 3.1070
|
||
|
||
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 | | 0.860995 |
|
||
| 3 1 | 2 1 | 2 | | 0.403331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190382
|
||
|
||
Printed all double excitations greater than 0.061276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5494 %
|
||
|
||
Double Excitation Contribution : 8.4506 %
|
||
|
||
||T1||/||T2|| : 3.2914
|
||
|
||
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 | | -0.407360 |
|
||
| 3 1 | 2 1 | 2 | | 0.865527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079315 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063032 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109756 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.132833 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.122243 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.084649 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.107599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.191363
|
||
|
||
Printed all double excitations greater than 0.058140
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178733 4.863570
|
||
|
||
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 -7.711679113665960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6131 %
|
||
|
||
Double Excitation Contribution : 9.3869 %
|
||
|
||
||T1||/||T2|| : 3.1070
|
||
|
||
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 | | 0.860995 |
|
||
| 3 1 | 2 1 | 2 | | 0.403331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111724 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.152886 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.112520 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.106128 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.112320 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.062666 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071119 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190382
|
||
|
||
Printed all double excitations greater than 0.061276
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.410431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1579838924 4.2989603941
|
||
2 0.2692615164 7.3269785753
|
||
3 0.4104311090 11.1683985976
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.732428120619964
|
||
@@ 3 2 -7.621150496597675
|
||
@@ 3 3 -7.479980904023511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
|
||
|
||
||T1||/||T2|| : 7.8751
|
||
|
||
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 | | 0.806813 |
|
||
| 3 1 | 2 1 | 2 | | 0.548101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
|
||
|
||
||T1||/||T2|| : 6.9678
|
||
|
||
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 | | -0.559432 |
|
||
| 3 1 | 2 1 | 2 | | 0.800547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197972
|
||
|
||
|
||
Printed all double excitations greater than 0.028412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8549 %
|
||
|
||
||T1||/||T2|| : 7.2740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.215652 |
|
||
| 3 1 | 3 1 | 3 | | 0.964366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027239
|
||
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= 0.410431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157984 4.298960
|
||
2 0.269262 7.326979
|
||
3 0.410431 11.168399
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.479980904023511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
|
||
|
||
||T1||/||T2|| : 7.8751
|
||
|
||
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 | | 0.806813 |
|
||
| 3 1 | 2 1 | 2 | | 0.548101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
|
||
|
||
||T1||/||T2|| : 6.9678
|
||
|
||
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 | | -0.559432 |
|
||
| 3 1 | 2 1 | 2 | | 0.800547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197972
|
||
|
||
|
||
Printed all double excitations greater than 0.028412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8549 %
|
||
|
||
||T1||/||T2|| : 7.2740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.215652 |
|
||
| 3 1 | 3 1 | 3 | | 0.964366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.027513 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.059114 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.070404 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050821 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.043431 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027239
|
||
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= 0.269262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157984 4.298960
|
||
2 0.269262 7.326979
|
||
|
||
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 -7.621150496597675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
|
||
|
||
||T1||/||T2|| : 7.8751
|
||
|
||
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 | | 0.806813 |
|
||
| 3 1 | 2 1 | 2 | | 0.548101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0181 %
|
||
|
||
||T1||/||T2|| : 6.9678
|
||
|
||
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 | | -0.559432 |
|
||
| 3 1 | 2 1 | 2 | | 0.800547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036330 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052484 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037563 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.041298 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.041723 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043569 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061744 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042003 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.039505 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.040842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197972
|
||
|
||
|
||
Printed all double excitations greater than 0.028412
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157984 4.298960
|
||
|
||
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 -7.732428120619964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5869 %
|
||
|
||
||T1||/||T2|| : 7.8751
|
||
|
||
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 | | 0.806813 |
|
||
| 3 1 | 2 1 | 2 | | 0.548101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042998 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062717 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044255 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.045627 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.047358 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.032959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.701819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4303577285 11.7106294973
|
||
2 0.5947606462 16.1842604570
|
||
3 0.7018190914 19.0974689431
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.460054284505737
|
||
@@ 4 2 -7.295651366771416
|
||
@@ 4 3 -7.188592921541032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3985 %
|
||
|
||
Double Excitation Contribution : 11.6015 %
|
||
|
||
||T1||/||T2|| : 2.7604
|
||
|
||
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 | | 0.940205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080094 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.080094 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.107225 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.070736 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070736 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106100 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148434 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.113928 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.102028 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.110814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.940205
|
||
|
||
Printed all double excitations greater than 0.068122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9017 %
|
||
|
||
Double Excitation Contribution : 98.0983 %
|
||
|
||
||T1||/||T2|| : 0.1392
|
||
|
||
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 | | -0.137902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.454293 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462518 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.205896 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462518 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.369010 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.205896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9350
|
||
|
||
Printed all single excitations greater than 0.027580
|
||
|
||
Printed all double excitations greater than 0.198089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0975 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 | -0.646266 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.271090 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.646266 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.271089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
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= 0.701819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.430358 11.710629
|
||
2 0.594761 16.184260
|
||
3 0.701819 19.097469
|
||
|
||
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 -7.188592921541032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3985 %
|
||
|
||
Double Excitation Contribution : 11.6015 %
|
||
|
||
||T1||/||T2|| : 2.7604
|
||
|
||
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 | | 0.940205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080094 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.080094 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.107225 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.070736 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070736 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106100 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148434 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.113928 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.102028 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.110814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.940205
|
||
|
||
Printed all double excitations greater than 0.068122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9017 %
|
||
|
||
Double Excitation Contribution : 98.0983 %
|
||
|
||
||T1||/||T2|| : 0.1392
|
||
|
||
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 | | -0.137902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.454293 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462518 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.205896 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462518 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.369010 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.205896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9350
|
||
|
||
Printed all single excitations greater than 0.137902
|
||
|
||
Printed all double excitations greater than 0.198089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0975 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 | -0.646266 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.271090 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.646266 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.271089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
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= 0.594761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.430358 11.710629
|
||
2 0.594761 16.184260
|
||
|
||
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 -7.295651366771417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3985 %
|
||
|
||
Double Excitation Contribution : 11.6015 %
|
||
|
||
||T1||/||T2|| : 2.7604
|
||
|
||
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 | | 0.940205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080094 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.080094 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.107225 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.070736 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070736 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106100 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148434 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.113928 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.102028 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.110814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.940205
|
||
|
||
Printed all double excitations greater than 0.068122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9017 %
|
||
|
||
Double Excitation Contribution : 98.0983 %
|
||
|
||
||T1||/||T2|| : 0.1392
|
||
|
||
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 | | -0.137902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.454293 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.462518 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.205896 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.462518 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.369010 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.205896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9350
|
||
|
||
Printed all single excitations greater than 0.137902
|
||
|
||
Printed all double excitations greater than 0.198089
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.430358
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.430358 11.710629
|
||
|
||
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 -7.460054284505737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3985 %
|
||
|
||
Double Excitation Contribution : 11.6015 %
|
||
|
||
||T1||/||T2|| : 2.7604
|
||
|
||
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 | | 0.940205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.080094 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.080094 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.107225 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.070736 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070736 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106100 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148434 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.113928 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.102028 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.110814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.940205
|
||
|
||
Printed all double excitations greater than 0.068122
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.706782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4320710174 11.7572504608
|
||
2 0.5739351721 15.6175704795
|
||
3 0.7067815321 19.2325038236
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.458340995569145
|
||
@@ 4 2 -7.316476840888817
|
||
@@ 4 3 -7.183630480840939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0222 %
|
||
|
||
||T1||/||T2|| : 6.9606
|
||
|
||
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 | | 0.989837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057517 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079244 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059762 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.052917 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.197967
|
||
|
||
|
||
Printed all double excitations greater than 0.028441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6176 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 | -0.438902 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.464811 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.221170 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.464811 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.419401 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205523 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.221171 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.7544 %
|
||
|
||
||T1||/||T2|| : 0.0496
|
||
|
||
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 | | 0.049558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.644502 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.267776 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.644509 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.267773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.049558
|
||
|
||
|
||
Printed all double excitations greater than 0.199754
|
||
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= 0.706782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432071 11.757250
|
||
2 0.573935 15.617570
|
||
3 0.706782 19.232504
|
||
|
||
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 -7.183630480840939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0222 %
|
||
|
||
||T1||/||T2|| : 6.9606
|
||
|
||
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 | | 0.989837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057517 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079244 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059762 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.052917 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.197967
|
||
|
||
|
||
Printed all double excitations greater than 0.028441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6176 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 | -0.438902 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.464811 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.221170 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.464811 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.419401 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205523 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.221171 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.7544 %
|
||
|
||
||T1||/||T2|| : 0.0496
|
||
|
||
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 | | 0.049558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.644502 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.267776 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.644509 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.267773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.009912
|
||
|
||
|
||
Printed all double excitations greater than 0.199754
|
||
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= 0.573935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432071 11.757250
|
||
2 0.573935 15.617570
|
||
|
||
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 -7.316476840888817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0222 %
|
||
|
||
||T1||/||T2|| : 6.9606
|
||
|
||
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 | | 0.989837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057517 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079244 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059762 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.052917 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.197967
|
||
|
||
|
||
Printed all double excitations greater than 0.028441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6176 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 | -0.438902 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.464811 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.221170 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.464811 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.419401 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205523 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.221171 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.432071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432071 11.757250
|
||
|
||
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 -7.458340995569145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0222 %
|
||
|
||
||T1||/||T2|| : 6.9606
|
||
|
||
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 | | 0.989837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057517 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079244 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059762 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.052917 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.197967
|
||
|
||
|
||
Printed all double excitations greater than 0.028441
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.8558568831
|
||
Total MP2 energy: -7.8806047624
|
||
Total CC2 energy: -7.8806659304
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1465529 | 3.98791 | 32164.639 | 96.71 |
|
||
| ^1A1 | 2 | 0.2541704 | 6.91633 | 55783.949 | 96.96 |
|
||
| ^1A1 | 3 | 0.2834807 | 7.71390 | 62216.821 | 96.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1267505 | 3.44906 | 27818.526 | 99.53 |
|
||
| ^3A1 | 2 | 0.2241680 | 6.09992 | 49199.183 | 99.34 |
|
||
| ^3A1 | 3 | 0.2830033 | 7.70091 | 62112.038 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1881067 | 5.11864 | 41284.647 | 95.81 |
|
||
| ^1B1 | 2 | 0.2917273 | 7.93830 | 64026.750 | 96.39 |
|
||
| ^1B1 | 3 | 0.4601913 | 12.52244 | 101000.313 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1621153 | 4.41138 | 35580.193 | 99.51 |
|
||
| ^3B1 | 2 | 0.2750646 | 7.48489 | 60369.692 | 99.16 |
|
||
| ^3B1 | 3 | 0.4168769 | 11.34380 | 91493.894 | 99.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1881067 | 5.11864 | 41284.647 | 95.81 |
|
||
| ^1B2 | 2 | 0.2917273 | 7.93830 | 64026.750 | 96.39 |
|
||
| ^1B2 | 3 | 0.4601913 | 12.52244 | 101000.313 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1621153 | 4.41138 | 35580.193 | 99.51 |
|
||
| ^3B2 | 2 | 0.2750646 | 7.48489 | 60369.692 | 99.16 |
|
||
| ^3B2 | 3 | 0.4168769 | 11.34380 | 91493.894 | 99.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4441100 | 12.08485 | 97470.881 | 95.64 |
|
||
| ^1A2 | 2 | 0.7354084 | 20.01148 | 161403.476 | 0.18 |
|
||
| ^1A2 | 3 | 0.8722318 | 23.73463 | 191432.747 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4409619 | 11.99918 | 96779.951 | 99.44 |
|
||
| ^3A2 | 2 | 0.7348370 | 19.99593 | 161278.080 | 0.00 |
|
||
| ^3A2 | 3 | 0.8722339 | 23.73469 | 191433.214 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7341130519
|
||
2 ^1A1 -7.6264955537
|
||
3 ^1A1 -7.5971852308
|
||
1 ^3A1 -7.7539153963
|
||
2 ^3A1 -7.6564979581
|
||
3 ^3A1 -7.5976626578
|
||
1 ^1B1 -7.6925592355
|
||
2 ^1B1 -7.5889385876
|
||
3 ^1B1 -7.4204746376
|
||
1 ^3B1 -7.7185506389
|
||
2 ^3B1 -7.6056013703
|
||
3 ^3B1 -7.4637890719
|
||
1 ^1B2 -7.6925592355
|
||
2 ^1B2 -7.5889385876
|
||
3 ^1B2 -7.4204746376
|
||
1 ^3B2 -7.7185506389
|
||
2 ^3B2 -7.6056013703
|
||
3 ^3B2 -7.4637890719
|
||
1 ^1A2 -7.4365559156
|
||
2 ^1A2 -7.1452575767
|
||
3 ^1A2 -7.0084341509
|
||
1 ^3A2 -7.4397040254
|
||
2 ^3A2 -7.1458289211
|
||
3 ^3A2 -7.0084320203
|
||
|
||
|
||
Total SCF energy: -7.8558568831
|
||
Total RSTAR energy: -7.8806659304
|
||
Total CCSD energy: -7.8904120092
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1377842 | 3.74930 | 30240.127 | 91.54 |
|
||
| ^1A1 | 2 | 0.2440691 | 6.64146 | 53566.980 | 92.25 |
|
||
| ^1A1 | 3 | 0.2770300 | 7.53837 | 60801.047 | 91.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1247210 | 3.39383 | 27373.106 | 98.79 |
|
||
| ^3A1 | 2 | 0.2199871 | 5.98615 | 48281.587 | 98.36 |
|
||
| ^3A1 | 3 | 0.2761921 | 7.51557 | 60617.150 | 97.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1787329 | 4.86357 | 39227.336 | 90.61 |
|
||
| ^1B1 | 2 | 0.2840721 | 7.72999 | 62346.611 | 91.55 |
|
||
| ^1B1 | 3 | 0.4493108 | 12.22637 | 98612.325 | 91.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1579839 | 4.29896 | 34673.456 | 98.41 |
|
||
| ^3B1 | 2 | 0.2692615 | 7.32698 | 59096.071 | 97.98 |
|
||
| ^3B1 | 3 | 0.4104311 | 11.16840 | 90079.215 | 98.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1787329 | 4.86357 | 39227.336 | 90.61 |
|
||
| ^1B2 | 2 | 0.2840721 | 7.72999 | 62346.611 | 91.55 |
|
||
| ^1B2 | 3 | 0.4493108 | 12.22637 | 98612.325 | 91.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1579839 | 4.29896 | 34673.456 | 98.41 |
|
||
| ^3B2 | 2 | 0.2692615 | 7.32698 | 59096.071 | 97.98 |
|
||
| ^3B2 | 3 | 0.4104311 | 11.16840 | 90079.215 | 98.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4303577 | 11.71063 | 94452.602 | 88.40 |
|
||
| ^1A2 | 2 | 0.5947606 | 16.18426 | 130534.872 | 1.90 |
|
||
| ^1A2 | 3 | 0.7018191 | 19.09747 | 154031.484 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4320710 | 11.75725 | 94828.626 | 97.98 |
|
||
| ^3A2 | 2 | 0.5739352 | 15.61757 | 125964.208 | 0.00 |
|
||
| ^3A2 | 3 | 0.7067815 | 19.23250 | 155120.614 | 0.25 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7526278491
|
||
2 ^1A1 -7.6463428866
|
||
3 ^1A1 -7.6133820547
|
||
1 ^3A1 -7.7656909596
|
||
2 ^3A1 -7.6704249109
|
||
3 ^3A1 -7.6142199472
|
||
1 ^1B1 -7.7116791119
|
||
2 ^1B1 -7.6063399450
|
||
3 ^1B1 -7.4411011924
|
||
1 ^3B1 -7.7324281179
|
||
2 ^3B1 -7.6211504929
|
||
3 ^3B1 -7.4799809013
|
||
1 ^1B2 -7.7116791119
|
||
2 ^1B2 -7.6063399450
|
||
3 ^1B2 -7.4411011924
|
||
1 ^3B2 -7.7324281179
|
||
2 ^3B2 -7.6211504929
|
||
3 ^3B2 -7.4799809013
|
||
1 ^1A2 -7.4600542830
|
||
2 ^1A2 -7.2956513666
|
||
3 ^1A2 -7.1885929215
|
||
1 ^3A2 -7.4583409926
|
||
2 ^3A2 -7.3164768409
|
||
3 ^3A2 -7.1836304809
|
||
|
||
|
||
Total SCF energy: -7.8558568831
|
||
Total RSTAR energy: -7.8904120092
|
||
Total CC3 energy: -7.8904120130
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1377842 | 3.74930 | 30240.128 | 91.54 |
|
||
| ^1A1 | 2 | 0.2440691 | 6.64146 | 53566.979 | 92.25 |
|
||
| ^1A1 | 3 | 0.2770300 | 7.53837 | 60801.047 | 91.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1247211 | 3.39383 | 27373.106 | 98.79 |
|
||
| ^3A1 | 2 | 0.2199871 | 5.98615 | 48281.588 | 98.36 |
|
||
| ^3A1 | 3 | 0.2761921 | 7.51557 | 60617.151 | 97.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1787329 | 4.86357 | 39227.337 | 90.61 |
|
||
| ^1B1 | 2 | 0.2840721 | 7.72999 | 62346.611 | 91.55 |
|
||
| ^1B1 | 3 | 0.4493108 | 12.22637 | 98612.325 | 91.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1579839 | 4.29896 | 34673.456 | 98.41 |
|
||
| ^3B1 | 2 | 0.2692615 | 7.32698 | 59096.072 | 97.98 |
|
||
| ^3B1 | 3 | 0.4104311 | 11.16840 | 90079.216 | 98.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1787329 | 4.86357 | 39227.337 | 90.61 |
|
||
| ^1B2 | 2 | 0.2840721 | 7.72999 | 62346.611 | 91.55 |
|
||
| ^1B2 | 3 | 0.4493108 | 12.22637 | 98612.325 | 91.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1579839 | 4.29896 | 34673.456 | 98.41 |
|
||
| ^3B2 | 2 | 0.2692615 | 7.32698 | 59096.072 | 97.98 |
|
||
| ^3B2 | 3 | 0.4104311 | 11.16840 | 90079.216 | 98.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4303577 | 11.71063 | 94452.603 | 88.40 |
|
||
| ^1A2 | 2 | 0.5947606 | 16.18426 | 130534.872 | 1.90 |
|
||
| ^1A2 | 3 | 0.7018191 | 19.09747 | 154031.485 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4320710 | 11.75725 | 94828.626 | 97.98 |
|
||
| ^3A2 | 2 | 0.5739352 | 15.61757 | 125964.209 | 0.00 |
|
||
| ^3A2 | 3 | 0.7067815 | 19.23250 | 155120.615 | 0.25 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7526278505
|
||
2 ^1A1 -7.6463428944
|
||
3 ^1A1 -7.6133820562
|
||
1 ^3A1 -7.7656909624
|
||
2 ^3A1 -7.6704249103
|
||
3 ^3A1 -7.6142199506
|
||
1 ^1B1 -7.7116791137
|
||
2 ^1B1 -7.6063399465
|
||
3 ^1B1 -7.4411011942
|
||
1 ^3B1 -7.7324281206
|
||
2 ^3B1 -7.6211504966
|
||
3 ^3B1 -7.4799809040
|
||
1 ^1B2 -7.7116791137
|
||
2 ^1B2 -7.6063399465
|
||
3 ^1B2 -7.4411011942
|
||
1 ^3B2 -7.7324281206
|
||
2 ^3B2 -7.6211504966
|
||
3 ^3B2 -7.4799809040
|
||
1 ^1A2 -7.4600542845
|
||
2 ^1A2 -7.2956513668
|
||
3 ^1A2 -7.1885929215
|
||
1 ^3A2 -7.4583409956
|
||
2 ^3A2 -7.3164768409
|
||
3 ^3A2 -7.1836304808
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 116.376 16.257
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:38 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 minute 56 seconds
|
||
Total wall time used in DALTON: 16.31 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:38 2019
|
||
Host name : nazare070.cluster
|