8194 lines
329 KiB
Plaintext
8194 lines
329 KiB
Plaintext
|
||
|
||
************************************************************************
|
||
*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
|
||
|
||
This is output from DALTON release Dalton2017.alpha (2017)
|
||
( Web site: http://daltonprogram.org )
|
||
|
||
----------------------------------------------------------------------------
|
||
|
||
NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
|
||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
|
||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
|
||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
|
||
"The Dalton quantum chemistry program system",
|
||
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
|
||
|
||
and
|
||
|
||
Dalton, a Molecular Electronic Structure Program,
|
||
Release Dalton2017.alpha (2017), see http://daltonprogram.org
|
||
----------------------------------------------------------------------------
|
||
|
||
Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
|
||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
|
||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
|
||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
|
||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
|
||
Ove Christiansen, Aarhus University, Denmark (CC module)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
|
||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
|
||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
|
||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
|
||
Asger Halkier, Aarhus University, Denmark (CC module)
|
||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
|
||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
|
||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
|
||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
|
||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
|
||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
|
||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
|
||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
|
||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
|
||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:32:13 2019
|
||
Host name : nazare064.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=5.0 Atoms=1
|
||
B 0.0000000 0.0000000000 0.000
|
||
Charge=9.0 Atoms=1
|
||
F 0.00000000 0.0000000000 2.200
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: CO/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 5.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 5 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 9.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 9 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
9 : 0.00000000 0.00000000 0.80714165 Isotope 1
|
||
5 : 0.00000000 0.00000000 -1.39285835 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
B 11.009305
|
||
F 18.998403
|
||
|
||
Total mass: 30.007708 amu
|
||
Natural abundance: 80.100 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
|
||
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3928583483
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8071416517
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 B x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 B y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
B F
|
||
------ ------
|
||
B : 0.000000
|
||
F : 1.164190 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
between atoms 2 and 1, "F " and "B ".
|
||
|
||
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F B 1.164190
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 9.446954 0.000000 1.000000 0.000000
|
||
IC 9.446954 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 53496.50 MHz ( 1.784451 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 20.454545454545 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B s 1
|
||
2 B s 2
|
||
3 B s 3
|
||
4 B pz 6
|
||
5 B pz 9
|
||
6 B dxx 10
|
||
7 B dyy 13
|
||
8 B dzz 15
|
||
9 F s 16
|
||
10 F s 17
|
||
11 F s 18
|
||
12 F pz 21
|
||
13 F pz 24
|
||
14 F dxx 25
|
||
15 F dyy 28
|
||
16 F dzz 30
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
17 B px 4
|
||
18 B px 7
|
||
19 B dxz 12
|
||
20 F px 19
|
||
21 F px 22
|
||
22 F dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 B py 5
|
||
24 B py 8
|
||
25 B dyz 14
|
||
26 F py 20
|
||
27 F py 23
|
||
28 F dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 B dxy 11
|
||
30 F dxy 26
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.29998312 0.76248100 2.54336284
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
||
HERMIT - Megabytes written: 0.330
|
||
|
||
Total CPU time used in HERMIT: 0.09 seconds
|
||
Total wall time used in HERMIT: 0.10 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-26.385446 -7.710694 -1.752730 -0.796291 -0.383444
|
||
-0.156495
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.779080 -0.260820
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.779080 -0.260820
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:32:13 2019
|
||
Host name : nazare064.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 30 | 16 6 6 2
|
||
@ Number of basis functions 30 | 16 6 6 2
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -123.899414375 1.75D+00 -1.24D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.998919
|
||
@ MULPOP B 0.21; F -0.21;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -124.081965625 3.94D-01 -1.83D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.995679
|
||
@ MULPOP B -0.00; F 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -124.094133934 1.05D-01 -1.22D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.998536
|
||
@ MULPOP B -0.04; F 0.04;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -124.095157357 4.86D-02 -1.02D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.997206
|
||
@ MULPOP B -0.03; F 0.03;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -124.095276353 9.32D-03 -1.19D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.997795
|
||
@ MULPOP B -0.04; F 0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -124.095284712 1.59D-03 -8.36D-06 5 1 1 0
|
||
Virial theorem: -V/T = 1.997711
|
||
@ MULPOP B -0.04; F 0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -124.095284877 1.41D-04 -1.65D-07 5 1 1 0
|
||
Virial theorem: -V/T = 1.997723
|
||
@ MULPOP B -0.04; F 0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -124.095284880 2.67D-05 -3.27D-09 5 1 1 0
|
||
Virial theorem: -V/T = 1.997722
|
||
@ MULPOP B -0.04; F 0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -124.095284880 2.77D-06 -1.01D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.997723
|
||
@ MULPOP B -0.04; F 0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -124.095284880 4.10D-07 -1.28D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -124.095284880154 4.10D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.40556058 -7.69715048 -1.76010788 -0.89827589 -0.39001484
|
||
0.24367350 0.45805198 0.79253511 0.88359968 1.24605453
|
||
1.69286791 1.76567213 2.31653875 3.89266075 4.63238204
|
||
8.01969389
|
||
|
||
2 B1 -0.78257057 0.12254631 0.48386789 1.07392096 1.50111255
|
||
4.12264846
|
||
|
||
3 B2 -0.78257057 0.12254631 0.48386789 1.07392096 1.50111255
|
||
4.12264846
|
||
|
||
4 A2 0.88359968 3.89266075
|
||
|
||
E(LUMO) : 0.12254631 au (symmetry 2)
|
||
- E(HOMO) : -0.39001484 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.51256115 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.033 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -124.095284880154
|
||
@ Nuclear repulsion: 20.454545454545
|
||
@ Electronic energy: -144.549830334699
|
||
|
||
@ Final gradient norm: 0.000000409796
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:32:13 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 B :s 0.0003 1.0026 -0.0220 -0.0020 -0.0218 -0.0976 0.5379
|
||
2 B :s 0.0009 0.0151 0.2606 -0.4941 0.6887 -0.2711 2.3690
|
||
3 B :s -0.0002 -0.0049 -0.1277 0.2661 0.2328 1.0467 -3.2735
|
||
4 B :pz 0.0005 0.0134 0.2466 -0.4002 -0.5599 0.1473 -0.7748
|
||
5 B :pz 0.0001 -0.0066 -0.1191 0.2269 0.1320 1.1226 0.8227
|
||
6 B :dxx 0.0000 -0.0020 -0.0151 0.0178 0.0113 -0.0309 0.1872
|
||
7 B :dyy 0.0000 -0.0020 -0.0151 0.0178 0.0113 -0.0309 0.1872
|
||
8 B :dzz 0.0000 0.0013 0.0318 -0.0447 -0.0351 0.0055 0.1785
|
||
9 F :s 1.0007 0.0003 0.0009 -0.0049 -0.0044 0.0342 -0.0147
|
||
10 F :s 0.0046 0.0049 0.9430 0.2420 -0.1170 -0.1913 -0.0130
|
||
11 F :s -0.0025 -0.0124 -0.1451 0.2324 0.0227 -0.8044 0.1327
|
||
12 F :pz -0.0013 -0.0039 -0.1503 0.8962 0.1860 0.0268 0.1081
|
||
13 F :pz 0.0013 0.0063 0.0697 -0.1268 -0.0316 0.0516 -0.0711
|
||
14 F :dxx -0.0007 0.0002 0.0003 0.0013 0.0016 0.0176 -0.0061
|
||
15 F :dyy -0.0007 0.0002 0.0003 0.0013 0.0016 0.0176 -0.0061
|
||
16 F :dzz -0.0006 0.0009 0.0132 -0.0191 -0.0050 0.0091 -0.0067
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 B :s 0.1109 -0.0000 -0.8368 -0.1839 -0.1086 -0.6755 -0.0000
|
||
2 B :s 0.6395 -0.0000 -3.8673 0.8092 0.6263 -1.7996 -0.0000
|
||
3 B :s -1.0347 0.0000 2.0944 1.0637 0.6313 1.1018 0.0000
|
||
4 B :pz 0.7939 -0.0000 -2.0800 -1.4184 0.5398 -1.9833 -0.0000
|
||
5 B :pz -0.9859 0.0000 1.1951 0.6427 0.0881 0.4184 0.0000
|
||
6 B :dxx 0.2902 0.4984 0.3356 -0.4816 -0.4992 -0.1542 0.0622
|
||
7 B :dyy 0.2902 -0.4984 0.3356 -0.4816 -0.4992 -0.1542 -0.0622
|
||
8 B :dzz -0.4440 0.0000 -0.1927 -1.2006 0.2238 -0.6129 0.0000
|
||
9 F :s -0.0529 -0.0000 0.0502 0.1856 0.0519 -0.7239 -0.0000
|
||
10 F :s -0.2976 -0.0000 0.5387 0.8761 0.1396 -2.7780 -0.0000
|
||
11 F :s 0.8883 0.0000 0.8032 0.2561 -1.0813 5.5742 -0.0000
|
||
12 F :pz 0.5655 0.0000 0.2499 -0.3262 1.2812 0.0058 0.0000
|
||
13 F :pz -0.3478 -0.0000 -1.7242 -0.3342 -1.3618 -1.2953 -0.0000
|
||
14 F :dxx -0.0172 0.0144 0.0358 0.0371 0.0121 -0.0907 -0.5021
|
||
15 F :dyy -0.0172 -0.0144 0.0358 0.0371 0.0121 -0.0907 0.5021
|
||
16 F :dzz 0.0010 0.0000 -0.0283 0.0605 0.0222 -0.2483 0.0000
|
||
|
||
Orbital 15
|
||
1 B :s -0.7087
|
||
2 B :s -2.8115
|
||
3 B :s 1.5079
|
||
4 B :pz -1.9413
|
||
5 B :pz 0.8932
|
||
6 B :dxx 0.1390
|
||
7 B :dyy 0.1390
|
||
8 B :dzz -0.2441
|
||
9 F :s -0.3230
|
||
10 F :s -1.2291
|
||
11 F :s 2.7619
|
||
12 F :pz 0.0127
|
||
13 F :pz -1.1536
|
||
14 F :dxx -0.3156
|
||
15 F :dyy -0.3156
|
||
16 F :dzz 0.6190
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :px -0.2396 -0.5670 1.7273 0.2070 -0.3187 0.4084
|
||
2 B :px 0.0793 -0.5501 -1.7318 0.0733 -0.1977 -0.1529
|
||
3 B :dxz -0.0533 -0.0090 -0.0175 1.2109 -0.4227 0.3932
|
||
4 F :px -0.9271 0.3271 -0.1364 -0.3785 -1.3010 0.1169
|
||
5 F :px 0.0181 0.1498 0.0009 -0.3568 2.0363 -0.4421
|
||
6 F :dxz 0.0217 0.0060 -0.0280 -0.0287 0.0499 1.0401
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :py -0.2396 -0.5670 1.7273 0.2070 -0.3187 0.4084
|
||
2 B :py 0.0793 -0.5501 -1.7318 0.0733 -0.1977 -0.1529
|
||
3 B :dyz -0.0533 -0.0090 -0.0175 1.2109 -0.4227 0.3932
|
||
4 F :py -0.9271 0.3271 -0.1364 -0.3785 -1.3010 0.1169
|
||
5 F :py 0.0181 0.1498 0.0009 -0.3568 2.0363 -0.4421
|
||
6 F :dyz 0.0217 0.0060 -0.0280 -0.0287 0.0499 1.0401
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 B :dxy -0.9969 -0.1244
|
||
2 F :dxy -0.0287 1.0042
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:32:13 2019
|
||
Host name : nazare064.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -124.3514055607108304
|
||
Iter. 1: Coupled cluster CC2 energy : -124.3511276069443596
|
||
Iter. 2: Coupled cluster CC2 energy : -124.3543993549870521
|
||
Iter. 3: Coupled cluster CC2 energy : -124.3554278346795883
|
||
Iter. 4: Coupled cluster CC2 energy : -124.3554144321813624
|
||
Iter. 5: Coupled cluster CC2 energy : -124.3554092145213446
|
||
Iter. 6: Coupled cluster CC2 energy : -124.3554106446527783
|
||
Iter. 7: Coupled cluster CC2 energy : -124.3554107730605125
|
||
Iter. 8: Coupled cluster CC2 energy : -124.3554106659201040
|
||
Iter. 9: Coupled cluster CC2 energy : -124.3554106624917637
|
||
|
||
CC2 energy converged to within 0.10D-07 is -124.355410662492
|
||
Final 2-norm of the CC vector function: 5.05626318D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.0952848802
|
||
|
||
Total MP2 energy: -124.3514055607
|
||
|
||
Total CC2 energy: -124.3554106625
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3905067435 10.6262290351
|
||
2 0.5026328059 13.6773343970
|
||
3 0.5599006284 15.2356711195
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.964903918948963
|
||
@@ 1 2 -123.852777856622197
|
||
@@ 1 3 -123.795510034065757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6070 %
|
||
|
||
Double Excitation Contribution : 2.3930 %
|
||
|
||
||T1||/||T2|| : 6.3866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.978102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.041757 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.094300 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.034386 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.031299 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.034388 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.031299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.197593
|
||
|
||
Printed all double excitations greater than 0.030938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7283 %
|
||
|
||
Double Excitation Contribution : 4.2717 %
|
||
|
||
||T1||/||T2|| : 4.7339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.672648 |
|
||
| 3 3 | 1 1 | 61 | | 0.672653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.076426 |
|
||
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.042784 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.076426 |
|
||
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.042784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.195682
|
||
|
||
Printed all double excitations greater than 0.041336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3399 %
|
||
|
||
Double Excitation Contribution : 5.6601 %
|
||
|
||
||T1||/||T2|| : 4.0826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | -0.400255 |
|
||
| 2 2 | 1 1 | 56 | | 0.602892 |
|
||
| 3 3 | 1 1 | 61 | | 0.602885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073741 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.122215 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.073742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.194258
|
||
|
||
Printed all double excitations greater than 0.047582
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3477545526 9.4628827417
|
||
2 0.4679326889 12.7330961813
|
||
3 0.4862862573 13.2325221834
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.007656109888075
|
||
@@ 1 2 -123.887477973618218
|
||
@@ 1 3 -123.869124405192139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1236 % / 0.3637 %
|
||
|
||
||T1||/||T2|| : 14.2892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.979539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.031311 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.018863 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.014134 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.014270 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.014134 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.014270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199512
|
||
|
||
|
||
Printed all double excitations greater than 0.013962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6766 % / 0.6751 %
|
||
|
||
||T1||/||T2|| : 8.5430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.664093 |
|
||
| 3 3 | 1 1 | 61 | | 0.664137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.053640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
|
||
Printed all single excitations greater than 0.198644
|
||
|
||
|
||
Printed all double excitations greater than 0.023252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4762 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4004 % / 1.1233 %
|
||
|
||
||T1||/||T2|| : 8.0391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.678571 |
|
||
| 3 3 | 1 1 | 61 | | 0.678580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.062491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.198470
|
||
|
||
|
||
Printed all double excitations greater than 0.024688
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2584984712 7.0341012177
|
||
2 0.5333122458 14.5121644252
|
||
3 0.6055097862 16.4767594340
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.096912191286592
|
||
@@ 2 2 -123.822098416661802
|
||
@@ 2 3 -123.749900876336554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6091 %
|
||
|
||
Double Excitation Contribution : 2.3909 %
|
||
|
||
||T1||/||T2|| : 6.3894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.967884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051512 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.045814 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.055114 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045258 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046286 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.045258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.197595
|
||
|
||
Printed all double excitations greater than 0.030925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2982 %
|
||
|
||
Double Excitation Contribution : 2.7018 %
|
||
|
||
||T1||/||T2|| : 6.0011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.963600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.129376 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.034416 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.039453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.197280
|
||
|
||
Printed all double excitations greater than 0.032874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5211 %
|
||
|
||
Double Excitation Contribution : 5.4789 %
|
||
|
||
||T1||/||T2|| : 4.1535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.934193 |
|
||
| 2 1 | 2 4 | 17 | | -0.198285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.067051 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.103079 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.194444
|
||
|
||
Printed all double excitations greater than 0.046814
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1416315627 3.8539908691
|
||
2 0.5060668583 13.7707797175
|
||
3 0.5803287773 15.7915493272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.213779099785640
|
||
@@ 2 2 -123.849343804178645
|
||
@@ 2 3 -123.775081885193799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0550 % / 0.2083 %
|
||
|
||
||T1||/||T2|| : 19.4601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.955724 |
|
||
| 2 1 | 2 5 | 22 | | -0.283612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.199736
|
||
|
||
|
||
Printed all double excitations greater than 0.010264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0552 % / 0.2394 %
|
||
|
||
||T1||/||T2|| : 18.3948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.277815 |
|
||
| 2 1 | 2 5 | 22 | | 0.956227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.012762 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.011367 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014691 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.019976 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.012626 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199705
|
||
|
||
|
||
Printed all double excitations greater than 0.010857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5870 % / 1.2438 %
|
||
|
||
||T1||/||T2|| : 7.3228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.951384 |
|
||
| 2 1 | 2 4 | 17 | | -0.254301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.029856 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.043256 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.040239 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.045456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198161
|
||
|
||
|
||
Printed all double excitations greater than 0.027061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2584984712 7.0341012177
|
||
2 0.5333122458 14.5121644252
|
||
3 0.6055097862 16.4767594340
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.096912191286606
|
||
@@ 3 2 -123.822098416661817
|
||
@@ 3 3 -123.749900876336568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6091 %
|
||
|
||
Double Excitation Contribution : 2.3909 %
|
||
|
||
||T1||/||T2|| : 6.3894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.967884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051512 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.045814 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.055114 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.045258 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046286 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.045258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.197595
|
||
|
||
Printed all double excitations greater than 0.030925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2982 %
|
||
|
||
Double Excitation Contribution : 2.7018 %
|
||
|
||
||T1||/||T2|| : 6.0011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.963600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.129376 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.034416 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.039453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.197280
|
||
|
||
Printed all double excitations greater than 0.032874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5211 %
|
||
|
||
Double Excitation Contribution : 5.4789 %
|
||
|
||
||T1||/||T2|| : 4.1535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.934193 |
|
||
| 3 1 | 2 4 | 17 | | -0.198285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.067051 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091050 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.103079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.194444
|
||
|
||
Printed all double excitations greater than 0.046814
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1416315627 3.8539908691
|
||
2 0.5060668583 13.7707797175
|
||
3 0.5803287773 15.7915493272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.213779099785654
|
||
@@ 3 2 -123.849343804178645
|
||
@@ 3 3 -123.775081885193799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0550 % / 0.2083 %
|
||
|
||
||T1||/||T2|| : 19.4601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.955724 |
|
||
| 3 1 | 2 5 | 22 | | -0.283612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.199736
|
||
|
||
|
||
Printed all double excitations greater than 0.010264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0552 % / 0.2394 %
|
||
|
||
||T1||/||T2|| : 18.3948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.277815 |
|
||
| 3 1 | 2 5 | 22 | | 0.956227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.012762 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.011367 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014691 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.019976 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.012626 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.017681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199705
|
||
|
||
|
||
Printed all double excitations greater than 0.010857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5870 % / 1.2438 %
|
||
|
||
||T1||/||T2|| : 7.3228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.951384 |
|
||
| 3 1 | 2 4 | 17 | | -0.254301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.029856 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.045456 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.043256 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.040239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198161
|
||
|
||
|
||
Printed all double excitations greater than 0.027061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.801
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5016514603 13.6506306264
|
||
2 0.5026327003 13.6773315241
|
||
3 0.8433860201 22.9497010303
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.853759202164767
|
||
@@ 4 2 -123.852777962201444
|
||
@@ 4 3 -123.512024642388866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0843 %
|
||
|
||
Double Excitation Contribution : 4.9157 %
|
||
|
||
||T1||/||T2|| : 4.3981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.669648 |
|
||
| 3 2 | 1 1 | 11 | | -0.669647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.069283 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.069283 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.069283 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.069283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.195022
|
||
|
||
Printed all double excitations greater than 0.044343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4578 %
|
||
|
||
Double Excitation Contribution : 5.5422 %
|
||
|
||
||T1||/||T2|| : 4.1284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.668172 |
|
||
| 3 2 | 1 1 | 11 | | 0.668172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.079449 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.072386 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.072386 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.079449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.194379
|
||
|
||
Printed all double excitations greater than 0.047084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6267 %
|
||
|
||
Double Excitation Contribution : 6.3733 %
|
||
|
||
||T1||/||T2|| : 3.8328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 17 | | 0.664956 |
|
||
| 3 2 | 2 1 | 12 | | 0.665032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.079476 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.073459 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.073450 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.079465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
Printed all single excitations greater than 0.193522
|
||
|
||
Printed all double excitations greater than 0.050491
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4862856952 13.2325068880
|
||
2 0.4999768824 13.6050630432
|
||
3 0.8422055786 22.9175795825
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.869124967288386
|
||
@@ 4 2 -123.855433780088333
|
||
@@ 4 3 -123.513205083911927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4762 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4005 % / 1.1233 %
|
||
|
||
||T1||/||T2|| : 8.0391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.678575 |
|
||
| 3 2 | 1 1 | 11 | | 0.678575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.033031 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.029460 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.029460 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.033031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.198470
|
||
|
||
|
||
Printed all double excitations greater than 0.024688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4253 % / 1.3230 %
|
||
|
||
||T1||/||T2|| : 7.4967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.680755 |
|
||
| 3 2 | 1 1 | 11 | | -0.680755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.038765 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.031559 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031559 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.038765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.198244
|
||
|
||
|
||
Printed all double excitations greater than 0.026444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5592 % / 1.5320 %
|
||
|
||
||T1||/||T2|| : 6.8424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 17 | | 0.673355 |
|
||
| 3 2 | 2 1 | 12 | | 0.673355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.030277 |
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.039321 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.036270 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.030277 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.036270 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.039321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.197898
|
||
|
||
|
||
Printed all double excitations greater than 0.028922
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.3554106624917637
|
||
Iter. 1: Coupled cluster CCSD energy : -124.3579920640364946
|
||
Iter. 2: Coupled cluster CCSD energy : -124.3657903284824187
|
||
Iter. 3: Coupled cluster CCSD energy : -124.3663012246607309
|
||
Iter. 4: Coupled cluster CCSD energy : -124.3661361712833724
|
||
Iter. 5: Coupled cluster CCSD energy : -124.3661359567743290
|
||
Iter. 6: Coupled cluster CCSD energy : -124.3661123729813198
|
||
Iter. 7: Coupled cluster CCSD energy : -124.3661106865160662
|
||
Iter. 8: Coupled cluster CCSD energy : -124.3661104674784497
|
||
Iter. 9: Coupled cluster CCSD energy : -124.3661104921159932
|
||
Iter. 10: Coupled cluster CCSD energy : -124.3661104157176993
|
||
Iter. 11: Coupled cluster CCSD energy : -124.3661104201385967
|
||
|
||
CCSD energy converged to within 0.10D-07 is -124.366110420139
|
||
Final 2-norm of the CC vector function: 3.59244945D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.0952848802
|
||
|
||
Total RSTAR energy: -124.3554106625
|
||
|
||
Total CCSD energy: -124.3661104201
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
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 0.3927508354 10.6872938800
|
||
2 0.4657812142 12.6745515771
|
||
3 0.5259835116 14.3127394228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.973359584768772
|
||
@@ 1 2 -123.900329205950257
|
||
@@ 1 3 -123.840126908518101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3560 %
|
||
|
||
Double Excitation Contribution : 4.6440 %
|
||
|
||
||T1||/||T2|| : 4.5314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.968157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.055766 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.130924 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.059243 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.046250 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.044926 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.046250 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.044926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.195301
|
||
|
||
Printed all double excitations greater than 0.043100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.2176 %
|
||
|
||
Double Excitation Contribution : 56.7824 %
|
||
|
||
||T1||/||T2|| : 0.8724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 48 | | 0.200475 |
|
||
| 2 2 | 1 1 | 56 | | -0.428963 |
|
||
| 3 3 | 1 1 | 61 | | 0.428963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.436953 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.274936 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.436952 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.274935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.131480
|
||
|
||
Printed all double excitations greater than 0.150708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.6288 %
|
||
|
||
Double Excitation Contribution : 26.3712 %
|
||
|
||
||T1||/||T2|| : 1.6709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.579851 |
|
||
| 3 3 | 1 1 | 61 | | 0.579899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.280962 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.172920 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.280896 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.172874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.171614
|
||
|
||
Printed all double excitations greater than 0.102706
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
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 0.3533184318 9.6142835954
|
||
2 0.4685479695 12.7498388190
|
||
3 0.4885599843 13.2943934412
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.012791988366786
|
||
@@ 1 2 -123.897562450632648
|
||
@@ 1 3 -123.877550435883421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1512 % / 0.7581 %
|
||
|
||
||T1||/||T2|| : 10.4390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.978601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044518 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.031496 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021502 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.021143 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021502 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.021143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199089
|
||
|
||
|
||
Printed all double excitations greater than 0.019072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6281 % / 0.9516 %
|
||
|
||
||T1||/||T2|| : 7.8934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.664156 |
|
||
| 3 3 | 1 1 | 61 | | 0.664155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.043572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.198414
|
||
|
||
|
||
Printed all double excitations greater than 0.025137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3941 % / 1.3113 %
|
||
|
||
||T1||/||T2|| : 7.5921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.675651 |
|
||
| 3 3 | 1 1 | 61 | | 0.675653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.054231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026118
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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 0.2584988929 7.0341126922
|
||
2 0.5227775309 14.2255002489
|
||
3 0.6136762475 16.6989801506
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.107611527251251
|
||
@@ 2 2 -123.843332889265980
|
||
@@ 2 3 -123.752434172663484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2799 %
|
||
|
||
Double Excitation Contribution : 4.7201 %
|
||
|
||
||T1||/||T2|| : 4.4929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.955675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088557 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.060053 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.092573 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061998 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061473 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.061998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.195223
|
||
|
||
Printed all double excitations greater than 0.043452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3945 %
|
||
|
||
Double Excitation Contribution : 10.6055 %
|
||
|
||
||T1||/||T2|| : 2.9033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.925036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.279048 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.189097
|
||
|
||
Printed all double excitations greater than 0.065132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4447 %
|
||
|
||
Double Excitation Contribution : 8.5553 %
|
||
|
||
||T1||/||T2|| : 3.2693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.910769 |
|
||
| 2 1 | 2 4 | 17 | | -0.209453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.058948 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.080763 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.067370 |
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.095782 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.111730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.191253
|
||
|
||
Printed all double excitations greater than 0.058499
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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 0.1489287835 4.0525583468
|
||
2 0.5107839182 13.8991374469
|
||
3 0.5882276073 16.0064874261
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.217181636674681
|
||
@@ 2 2 -123.855326501922050
|
||
@@ 2 3 -123.777882812802858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0583 % / 0.4092 %
|
||
|
||
||T1||/||T2|| : 14.5910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.954801 |
|
||
| 2 1 | 2 5 | 22 | | -0.283371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019841 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027640 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019076 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.013875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199532
|
||
|
||
|
||
Printed all double excitations greater than 0.013675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0817 % / 0.7178 %
|
||
|
||
||T1||/||T2|| : 11.1391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.274988 |
|
||
| 2 1 | 2 5 | 22 | | 0.955539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022009 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019503 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034705 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033372 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026394 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.032862 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.019435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4914 % / 1.5139 %
|
||
|
||
||T1||/||T2|| : 6.9906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.946940 |
|
||
| 2 1 | 2 4 | 17 | | -0.267926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.034921 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.028941 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035932 |
|
||
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.031196 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.030751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.197985
|
||
|
||
|
||
Printed all double excitations greater than 0.028322
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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 0.2584988929 7.0341126922
|
||
2 0.5227775309 14.2255002489
|
||
3 0.6136762475 16.6989801506
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.107611527251251
|
||
@@ 3 2 -123.843332889265980
|
||
@@ 3 3 -123.752434172663484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2799 %
|
||
|
||
Double Excitation Contribution : 4.7201 %
|
||
|
||
||T1||/||T2|| : 4.4929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.955675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088557 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.060053 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.092573 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.061998 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061473 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.061998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.195223
|
||
|
||
Printed all double excitations greater than 0.043452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3945 %
|
||
|
||
Double Excitation Contribution : 10.6055 %
|
||
|
||
||T1||/||T2|| : 2.9033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.925036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.279048 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.189097
|
||
|
||
Printed all double excitations greater than 0.065132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4447 %
|
||
|
||
Double Excitation Contribution : 8.5553 %
|
||
|
||
||T1||/||T2|| : 3.2693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.910769 |
|
||
| 3 1 | 2 4 | 17 | | -0.209453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.058948 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.067370 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.080763 |
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.095782 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.111730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.191253
|
||
|
||
Printed all double excitations greater than 0.058499
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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 0.1489287835 4.0525583468
|
||
2 0.5107839182 13.8991374469
|
||
3 0.5882276073 16.0064874261
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.217181636674681
|
||
@@ 3 2 -123.855326501922050
|
||
@@ 3 3 -123.777882812802858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0583 % / 0.4092 %
|
||
|
||
||T1||/||T2|| : 14.5910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.954801 |
|
||
| 3 1 | 2 5 | 22 | | -0.283371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019841 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027640 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019076 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.013875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199532
|
||
|
||
|
||
Printed all double excitations greater than 0.013675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0817 % / 0.7178 %
|
||
|
||
||T1||/||T2|| : 11.1391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.274988 |
|
||
| 3 1 | 2 5 | 22 | | 0.955539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022009 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019503 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034705 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033372 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026394 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.019435 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.032862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4914 % / 1.5139 %
|
||
|
||
||T1||/||T2|| : 6.9906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.946940 |
|
||
| 3 1 | 2 4 | 17 | | -0.267926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035932 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.034921 |
|
||
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.031196 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.030751 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.028941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.197985
|
||
|
||
|
||
Printed all double excitations greater than 0.028322
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
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 0.4657813066 12.6745540908
|
||
2 0.5050505175 13.7431236761
|
||
3 0.5259831222 14.3127288266
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.900329113572397
|
||
@@ 4 2 -123.861059902677795
|
||
@@ 4 3 -123.840127297921057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.1636 %
|
||
|
||
Double Excitation Contribution : 68.8364 %
|
||
|
||
||T1||/||T2|| : 0.6728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.364262 |
|
||
| 3 2 | 1 1 | 11 | | 0.364262 |
|
||
| 4 1 | 1 5 | 9 | | 0.170236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.742101 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.233469 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.233469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.111649
|
||
|
||
Printed all double excitations greater than 0.165935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4061 %
|
||
|
||
Double Excitation Contribution : 5.5939 %
|
||
|
||
||T1||/||T2|| : 4.1081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.664983 |
|
||
| 3 2 | 1 1 | 11 | | -0.664983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.062641 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.062641 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.062641 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.062641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.194326
|
||
|
||
Printed all double excitations greater than 0.047303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.1488 %
|
||
|
||
Double Excitation Contribution : 36.8512 %
|
||
|
||
||T1||/||T2|| : 1.3091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.537023 |
|
||
| 3 2 | 1 1 | 11 | | 0.537023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.520343 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.160122 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.160122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
Printed all single excitations greater than 0.158932
|
||
|
||
Printed all double excitations greater than 0.121410
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
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 0.4512720108 12.2797360699
|
||
2 0.4885613718 13.2944311990
|
||
3 0.5182604114 14.1025831746
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.914838409308331
|
||
@@ 4 2 -123.877549048308708
|
||
@@ 4 3 -123.847850008769583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.6689 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6964 % / 49.6348 %
|
||
|
||
||T1||/||T2|| : 0.9934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.482600 |
|
||
| 3 2 | 1 1 | 11 | | -0.482600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.630210 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.203524 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.203524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.140952
|
||
|
||
|
||
Printed all double excitations greater than 0.141889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3942 % / 1.3112 %
|
||
|
||
||T1||/||T2|| : 7.5920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.675656 |
|
||
| 3 2 | 1 1 | 11 | | 0.675656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030159 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3998 % / 8.4992 %
|
||
|
||
||T1||/||T2|| : 3.1996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.652951 |
|
||
| 3 2 | 1 1 | 11 | | -0.652951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.239304 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.076171 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.076171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.190894
|
||
|
||
|
||
Printed all double excitations greater than 0.059662
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.3661104201385967
|
||
Iter. 1: Coupled cluster CC3 energy : -124.3723953410162721
|
||
Iter. 2: Coupled cluster CC3 energy : -124.3721043315712080
|
||
Iter. 3: Coupled cluster CC3 energy : -124.3724977964923966
|
||
Iter. 4: Coupled cluster CC3 energy : -124.3725587525014049
|
||
Iter. 5: Coupled cluster CC3 energy : -124.3725581814845782
|
||
Iter. 6: Coupled cluster CC3 energy : -124.3725577482236844
|
||
Iter. 7: Coupled cluster CC3 energy : -124.3725578966971881
|
||
Iter. 8: Coupled cluster CC3 energy : -124.3725578745617071
|
||
Iter. 9: Coupled cluster CC3 energy : -124.3725578836631627
|
||
|
||
CC3 energy converged to within 0.10D-07 is -124.372557883663
|
||
Final 2-norm of the CC vector function: 4.01787542D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.0952848802
|
||
|
||
Total RSTAR energy: -124.3661104201
|
||
|
||
Total CC3 energy: -124.3725578837
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
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= 0.525984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3861944267 10.5088849235
|
||
2 0.4429827087 12.0541726851
|
||
3 0.4991635726 13.5829317588
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.986363457006249
|
||
@@ 1 2 -123.929575174953243
|
||
@@ 1 3 -123.873394311022025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4726 %
|
||
|
||
Double Excitation Contribution : 5.5274 %
|
||
|
||
||T1||/||T2|| : 4.1342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.964578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060885 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.134293 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.059477 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.056622 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052827 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.056622 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052827 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.047038 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.047038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.194394
|
||
|
||
Printed all double excitations greater than 0.047021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.3643 %
|
||
|
||
Double Excitation Contribution : 74.6357 %
|
||
|
||
||T1||/||T2|| : 0.5830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 48 | | 0.212847 |
|
||
| 2 2 | 1 1 | 56 | | -0.312270 |
|
||
| 3 3 | 1 1 | 61 | | 0.312270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.509684 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.310381 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.509683 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.310381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.100726
|
||
|
||
Printed all double excitations greater than 0.172784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0315 %
|
||
|
||
Double Excitation Contribution : 81.9685 %
|
||
|
||
||T1||/||T2|| : 0.4690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | -0.252052 |
|
||
| 1 1 | 3 5 | 47 | | -0.115997 |
|
||
| 2 2 | 1 1 | 56 | | 0.213850 |
|
||
| 3 3 | 1 1 | 61 | | 0.213851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.526901 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.332956 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.526901 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.332956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.084927
|
||
|
||
Printed all double excitations greater than 0.181073
|
||
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= 0.499164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386303 10.511830
|
||
2 0.443240 12.061177
|
||
3 0.499409 13.589609
|
||
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= 0.499409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386302 10.511807
|
||
2 0.443238 12.061128
|
||
3 0.499407 13.589564
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.873150565864620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4801 %
|
||
|
||
Double Excitation Contribution : 5.5199 %
|
||
|
||
||T1||/||T2|| : 4.1372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.964612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060836 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.134253 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.059485 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.056544 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052772 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.056544 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.194402
|
||
|
||
Printed all double excitations greater than 0.046989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.4587 %
|
||
|
||
Double Excitation Contribution : 74.5413 %
|
||
|
||
||T1||/||T2|| : 0.5844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 48 | | 0.212885 |
|
||
| 2 2 | 1 1 | 56 | | -0.312966 |
|
||
| 3 3 | 1 1 | 61 | | 0.312966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.509295 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.310302 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.509295 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.310302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.100913
|
||
|
||
Printed all double excitations greater than 0.172675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.1662 %
|
||
|
||
Double Excitation Contribution : 81.8338 %
|
||
|
||
||T1||/||T2|| : 0.4712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | -0.252871 |
|
||
| 1 1 | 3 5 | 47 | | -0.115971 |
|
||
| 2 2 | 1 1 | 56 | | 0.214880 |
|
||
| 3 3 | 1 1 | 61 | | 0.214880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.526329 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.332920 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.526329 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.332920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.085244
|
||
|
||
Printed all double excitations greater than 0.180924
|
||
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= 0.443238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386525 10.517867
|
||
2 0.443758 12.075277
|
||
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= 0.443758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386523 10.517821
|
||
2 0.443755 12.075177
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -123.928803291127551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4996 %
|
||
|
||
Double Excitation Contribution : 5.5004 %
|
||
|
||
||T1||/||T2|| : 4.1449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.964694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060744 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.134215 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.059492 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.056242 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052572 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.056242 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.194422
|
||
|
||
Printed all double excitations greater than 0.046906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.6601 %
|
||
|
||
Double Excitation Contribution : 74.3399 %
|
||
|
||
||T1||/||T2|| : 0.5875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 48 | | 0.212945 |
|
||
| 2 2 | 1 1 | 56 | | -0.314455 |
|
||
| 3 3 | 1 1 | 61 | | 0.314455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.508475 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.310103 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.508475 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.310103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.101312
|
||
|
||
Printed all double excitations greater than 0.172441
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386737 10.523648
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386736 10.523630
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -123.985821596881593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5173 %
|
||
|
||
Double Excitation Contribution : 5.4827 %
|
||
|
||
||T1||/||T2|| : 4.1520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.964771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060656 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.134163 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.059510 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.055997 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052407 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.055997 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.194440
|
||
|
||
Printed all double excitations greater than 0.046830
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
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= 0.488560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3470481037 9.4436592882
|
||
2 0.4705492795 12.8042972336
|
||
3 0.4894531353 13.3186973180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.025509779998117
|
||
@@ 1 2 -123.902008604186491
|
||
@@ 1 3 -123.883104748342419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1911 % / 0.9097 %
|
||
|
||
||T1||/||T2|| : 9.4786
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.978385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.045430 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032048 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026460 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024753 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026460 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024753 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.022689 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.022689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9700 % / 1.1959 %
|
||
|
||
||T1||/||T2|| : 6.7209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.659163 |
|
||
| 3 3 | 1 1 | 61 | | 0.659163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030980 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030980 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.060881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
|
||
Printed all double excitations greater than 0.029434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5232 % / 1.8638 %
|
||
|
||
||T1||/||T2|| : 6.3948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.672315 |
|
||
| 3 3 | 1 1 | 61 | | 0.672315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.073265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.197599
|
||
|
||
|
||
Printed all double excitations greater than 0.030900
|
||
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= 0.489453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347046 9.443589
|
||
2 0.470552 12.804377
|
||
3 0.489456 13.318776
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.883101871501253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1911 % / 0.9097 %
|
||
|
||
||T1||/||T2|| : 9.4786
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.978386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.045430 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032048 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026460 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024753 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026460 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024753 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.022689 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.022689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9700 % / 1.1959 %
|
||
|
||
||T1||/||T2|| : 6.7209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.659163 |
|
||
| 3 3 | 1 1 | 61 | | 0.659163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030980 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030980 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.060881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
|
||
Printed all double excitations greater than 0.029434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5232 % / 1.8638 %
|
||
|
||
||T1||/||T2|| : 6.3948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.672315 |
|
||
| 3 3 | 1 1 | 61 | | 0.672315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.073265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.197599
|
||
|
||
|
||
Printed all double excitations greater than 0.030900
|
||
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= 0.470552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347099 9.445058
|
||
2 0.470553 12.804389
|
||
|
||
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 -123.902005234244768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1911 % / 0.9097 %
|
||
|
||
||T1||/||T2|| : 9.4787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.978384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.045431 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032048 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026458 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024753 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026458 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024753 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.022688 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.022688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9673 % / 1.1945 %
|
||
|
||
||T1||/||T2|| : 6.7273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.659183 |
|
||
| 3 3 | 1 1 | 61 | | 0.659183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030957 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030957 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.060747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
|
||
Printed all single excitations greater than 0.197826
|
||
|
||
|
||
Printed all double excitations greater than 0.029407
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347099
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347558 9.457536
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347557 9.457505
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -124.025000972271314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1887 % / 0.9017 %
|
||
|
||
||T1||/||T2|| : 9.5239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.978396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.045397 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032042 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026175 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024569 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026175 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024569 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.022494 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.022494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198907
|
||
|
||
|
||
Printed all double excitations greater than 0.020885
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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= 0.613676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2553520991 6.9484840778
|
||
2 0.5200299441 14.1507346104
|
||
3 0.6066301518 16.5072461353
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.117205784550137
|
||
@@ 2 2 -123.852527939531583
|
||
@@ 2 3 -123.765927731813775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7319 %
|
||
|
||
Double Excitation Contribution : 5.2681 %
|
||
|
||
||T1||/||T2|| : 4.2405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.954368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095979 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062912 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095382 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.062085 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061024 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052493 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.194661
|
||
|
||
Printed all double excitations greater than 0.045905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9198 %
|
||
|
||
Double Excitation Contribution : 12.0802 %
|
||
|
||
||T1||/||T2|| : 2.6978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.917961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.293375 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.187531
|
||
|
||
Printed all double excitations greater than 0.069513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4701 %
|
||
|
||
Double Excitation Contribution : 17.5299 %
|
||
|
||
||T1||/||T2|| : 2.1690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.863006 |
|
||
| 2 1 | 2 4 | 17 | | -0.207381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.104721 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.092863 |
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.125784 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.213531 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.110855 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.120165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.181626
|
||
|
||
Printed all double excitations greater than 0.083737
|
||
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= 0.606630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255370 6.948966
|
||
2 0.520042 14.151061
|
||
3 0.606662 16.508107
|
||
|
||
Converged root to diff. -0.000032 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.765896097097709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7323 %
|
||
|
||
Double Excitation Contribution : 5.2677 %
|
||
|
||
||T1||/||T2|| : 4.2407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.954365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095975 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062907 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095381 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.062087 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061025 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052481 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.194661
|
||
|
||
Printed all double excitations greater than 0.045903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9202 %
|
||
|
||
Double Excitation Contribution : 12.0798 %
|
||
|
||
||T1||/||T2|| : 2.6978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.917963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.293378 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.187532
|
||
|
||
Printed all double excitations greater than 0.069512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4915 %
|
||
|
||
Double Excitation Contribution : 17.5085 %
|
||
|
||
||T1||/||T2|| : 2.1706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.863126 |
|
||
| 2 1 | 2 4 | 17 | | -0.207385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.104601 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.092733 |
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.125737 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.213380 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.110748 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.120097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.181650
|
||
|
||
Printed all double excitations greater than 0.083686
|
||
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= 0.520042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255595 6.955102
|
||
2 0.520197 14.155291
|
||
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= 0.520197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255595 6.955092
|
||
2 0.520197 14.155285
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.852360725754153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7517 %
|
||
|
||
Double Excitation Contribution : 5.2483 %
|
||
|
||
||T1||/||T2|| : 4.2490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.954417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095746 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062840 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095330 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.062079 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061024 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052083 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.194681
|
||
|
||
Printed all double excitations greater than 0.045818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9726 %
|
||
|
||
Double Excitation Contribution : 12.0274 %
|
||
|
||
||T1||/||T2|| : 2.7045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.918195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.292965 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.187587
|
||
|
||
Printed all double excitations greater than 0.069361
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.255595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.256189 6.971267
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.256189
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.256188 6.971237
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.116369637316765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8012 %
|
||
|
||
Double Excitation Contribution : 5.1988 %
|
||
|
||
||T1||/||T2|| : 4.2703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.954546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095124 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062678 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095197 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.062065 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060998 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.051096 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.194732
|
||
|
||
Printed all double excitations greater than 0.045602
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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= 0.588228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1479079922 4.0247812030
|
||
2 0.5078866994 13.8203001136
|
||
3 0.5837168993 15.8837448179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.224649891481292
|
||
@@ 2 2 -123.864671184222232
|
||
@@ 2 3 -123.788840984319876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0699 % / 0.4771 %
|
||
|
||
||T1||/||T2|| : 13.4845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.956097 |
|
||
| 2 1 | 2 5 | 22 | | -0.277993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022282 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028619 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020027 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017537 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.017621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.014791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1116 % / 0.8897 %
|
||
|
||
||T1||/||T2|| : 9.9435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.266473 |
|
||
| 2 1 | 2 5 | 22 | | 0.957449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037468 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033453 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026906 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040755 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.025142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0168 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6332 % / 5.3500 %
|
||
|
||
||T1||/||T2|| : 3.6497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.921887 |
|
||
| 2 1 | 2 4 | 17 | | -0.264935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.089566 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.102674 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.137201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.192890
|
||
|
||
|
||
Printed all double excitations greater than 0.052851
|
||
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= 0.583717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147914 4.024937
|
||
2 0.507893 13.820468
|
||
3 0.583737 15.884297
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.788820680859402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0699 % / 0.4771 %
|
||
|
||
||T1||/||T2|| : 13.4846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.956095 |
|
||
| 2 1 | 2 5 | 22 | | -0.278003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022282 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028619 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020027 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017537 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.017621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.014791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1116 % / 0.8897 %
|
||
|
||
||T1||/||T2|| : 9.9436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.266489 |
|
||
| 2 1 | 2 5 | 22 | | 0.957443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037468 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033453 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026905 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040755 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.025141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0211 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6319 % / 5.3469 %
|
||
|
||
||T1||/||T2|| : 3.6509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.921911 |
|
||
| 2 1 | 2 4 | 17 | | -0.264938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.089535 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.102643 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.137169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.192895
|
||
|
||
|
||
Printed all double excitations greater than 0.052835
|
||
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= 0.507893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148033 4.028177
|
||
2 0.508055 13.824874
|
||
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= 0.508055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148033 4.028171
|
||
2 0.508055 13.824868
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.864503301467025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0696 % / 0.4757 %
|
||
|
||
||T1||/||T2|| : 13.5059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.956049 |
|
||
| 2 1 | 2 5 | 22 | | -0.278178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022259 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028601 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020020 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017444 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.017552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.014768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1103 % / 0.8837 %
|
||
|
||
||T1||/||T2|| : 9.9803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.266879 |
|
||
| 2 1 | 2 5 | 22 | | 0.957365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037420 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033458 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026904 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040497 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.024937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199004
|
||
|
||
|
||
Printed all double excitations greater than 0.019940
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148518 4.041387
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148518 4.041375
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.224040064331518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0682 % / 0.4679 %
|
||
|
||
||T1||/||T2|| : 13.6204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.955878 |
|
||
| 2 1 | 2 5 | 22 | | -0.278871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022066 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028522 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019962 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016962 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.017081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199463
|
||
|
||
|
||
Printed all double excitations greater than 0.014644
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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= 0.613676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2553520991 6.9484840778
|
||
2 0.5200299441 14.1507346104
|
||
3 0.6066301518 16.5072461353
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.117205784550123
|
||
@@ 3 2 -123.852527939531583
|
||
@@ 3 3 -123.765927731813761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7319 %
|
||
|
||
Double Excitation Contribution : 5.2681 %
|
||
|
||
||T1||/||T2|| : 4.2405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.954368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095979 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062912 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095382 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.062085 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061024 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052493 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.194661
|
||
|
||
Printed all double excitations greater than 0.045905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9198 %
|
||
|
||
Double Excitation Contribution : 12.0802 %
|
||
|
||
||T1||/||T2|| : 2.6978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.917961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.293375 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.187531
|
||
|
||
Printed all double excitations greater than 0.069513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4701 %
|
||
|
||
Double Excitation Contribution : 17.5299 %
|
||
|
||
||T1||/||T2|| : 2.1690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.863006 |
|
||
| 3 1 | 2 4 | 17 | | -0.207381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.092863 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.104721 |
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.125784 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.110855 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.213531 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.120165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.181626
|
||
|
||
Printed all double excitations greater than 0.083737
|
||
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= 0.606630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255370 6.948966
|
||
2 0.520042 14.151061
|
||
3 0.606662 16.508107
|
||
|
||
Converged root to diff. -0.000032 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.765896097097709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7323 %
|
||
|
||
Double Excitation Contribution : 5.2677 %
|
||
|
||
||T1||/||T2|| : 4.2407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.954365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095975 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062907 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095381 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.062087 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061025 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052481 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.194661
|
||
|
||
Printed all double excitations greater than 0.045903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9202 %
|
||
|
||
Double Excitation Contribution : 12.0798 %
|
||
|
||
||T1||/||T2|| : 2.6978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.917963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.293378 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.187532
|
||
|
||
Printed all double excitations greater than 0.069512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4915 %
|
||
|
||
Double Excitation Contribution : 17.5085 %
|
||
|
||
||T1||/||T2|| : 2.1706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.863126 |
|
||
| 3 1 | 2 4 | 17 | | -0.207385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.092733 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.104601 |
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.125737 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.110748 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.213380 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.120097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.181650
|
||
|
||
Printed all double excitations greater than 0.083686
|
||
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= 0.520042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255595 6.955102
|
||
2 0.520197 14.155291
|
||
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= 0.520197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255595 6.955092
|
||
2 0.520197 14.155285
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.852360725754153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7517 %
|
||
|
||
Double Excitation Contribution : 5.2483 %
|
||
|
||
||T1||/||T2|| : 4.2490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.954417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095746 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062840 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095330 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.062079 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.061024 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052083 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.194681
|
||
|
||
Printed all double excitations greater than 0.045818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9726 %
|
||
|
||
Double Excitation Contribution : 12.0274 %
|
||
|
||
||T1||/||T2|| : 2.7045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.918195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.292965 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.091061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.187587
|
||
|
||
Printed all double excitations greater than 0.069361
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.255595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.256189 6.971267
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.256189
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.256188 6.971237
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.116369637316765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8012 %
|
||
|
||
Double Excitation Contribution : 5.1988 %
|
||
|
||
||T1||/||T2|| : 4.2703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.954546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.095124 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062678 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.095197 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.062065 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060998 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.051096 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.062065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.194732
|
||
|
||
Printed all double excitations greater than 0.045602
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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= 0.588228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1479079922 4.0247812030
|
||
2 0.5078866994 13.8203001136
|
||
3 0.5837168993 15.8837448179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.224649891481292
|
||
@@ 3 2 -123.864671184222232
|
||
@@ 3 3 -123.788840984319876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0699 % / 0.4771 %
|
||
|
||
||T1||/||T2|| : 13.4845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.956097 |
|
||
| 3 1 | 2 5 | 22 | | -0.277993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022282 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028619 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020027 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017537 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.017621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.014791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1116 % / 0.8897 %
|
||
|
||
||T1||/||T2|| : 9.9435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.266473 |
|
||
| 3 1 | 2 5 | 22 | | 0.957449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037468 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033453 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026906 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.025142 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0168 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6332 % / 5.3500 %
|
||
|
||
||T1||/||T2|| : 3.6497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.921887 |
|
||
| 3 1 | 2 4 | 17 | | -0.264935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.102674 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.089566 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.137201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.192890
|
||
|
||
|
||
Printed all double excitations greater than 0.052851
|
||
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= 0.583717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147914 4.024937
|
||
2 0.507893 13.820468
|
||
3 0.583737 15.884297
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.788820680859402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0699 % / 0.4771 %
|
||
|
||
||T1||/||T2|| : 13.4846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.956095 |
|
||
| 3 1 | 2 5 | 22 | | -0.278003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022282 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028619 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020027 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017537 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.017621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.014791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1116 % / 0.8897 %
|
||
|
||
||T1||/||T2|| : 9.9436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.266489 |
|
||
| 3 1 | 2 5 | 22 | | 0.957443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037468 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033453 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026905 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.025141 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0211 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6319 % / 5.3469 %
|
||
|
||
||T1||/||T2|| : 3.6509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.921911 |
|
||
| 3 1 | 2 4 | 17 | | -0.264938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.102643 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.089535 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.137169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.192895
|
||
|
||
|
||
Printed all double excitations greater than 0.052835
|
||
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= 0.507893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148033 4.028177
|
||
2 0.508055 13.824874
|
||
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= 0.508055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148033 4.028171
|
||
2 0.508055 13.824868
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.864503301467025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0696 % / 0.4757 %
|
||
|
||
||T1||/||T2|| : 13.5059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.956049 |
|
||
| 3 1 | 2 5 | 22 | | -0.278178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022259 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028601 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020020 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017444 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.017552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.014768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1103 % / 0.8837 %
|
||
|
||
||T1||/||T2|| : 9.9803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.266879 |
|
||
| 3 1 | 2 5 | 22 | | 0.957365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021986 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037420 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.033458 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026904 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024937 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199004
|
||
|
||
|
||
Printed all double excitations greater than 0.019940
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148518 4.041387
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148518 4.041375
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.224040064331518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0682 % / 0.4679 %
|
||
|
||
||T1||/||T2|| : 13.6204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.955878 |
|
||
| 3 1 | 2 5 | 22 | | -0.278871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022066 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028522 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019962 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016962 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.017081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199463
|
||
|
||
|
||
Printed all double excitations greater than 0.014644
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
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= 0.525983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4429843915 12.0542184771
|
||
2 0.5044118865 13.7257456446
|
||
3 0.5176473325 14.0859004490
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.929573492127503
|
||
@@ 4 2 -123.868145997126433
|
||
@@ 4 3 -123.854910551196539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.6427 %
|
||
|
||
Double Excitation Contribution : 83.3573 %
|
||
|
||
||T1||/||T2|| : 0.4468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.252948 |
|
||
| 3 2 | 1 1 | 11 | | 0.252948 |
|
||
| 4 1 | 1 5 | 9 | | 0.172410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.825704 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.251411 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.251411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.081591
|
||
|
||
Printed all double excitations greater than 0.182600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0982 %
|
||
|
||
Double Excitation Contribution : 7.9018 %
|
||
|
||
||T1||/||T2|| : 3.4140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.655689 |
|
||
| 3 2 | 1 1 | 11 | | -0.655689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.082053 |
|
||
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.058309 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.082053 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.082053 |
|
||
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.058309 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.082053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
Printed all single excitations greater than 0.191936
|
||
|
||
Printed all double excitations greater than 0.056220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.2812 %
|
||
|
||
Double Excitation Contribution : 22.7188 %
|
||
|
||
||T1||/||T2|| : 1.8444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.598528 |
|
||
| 3 2 | 1 1 | 11 | | 0.598528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.357559 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.105135 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.105135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9308
|
||
|
||
Printed all single excitations greater than 0.175819
|
||
|
||
Printed all double excitations greater than 0.095329
|
||
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= 0.517647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.443065 12.056410
|
||
2 0.504425 13.726107
|
||
3 0.517669 14.086490
|
||
|
||
Converged root to diff. -0.000022 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.854888898397832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.6642 %
|
||
|
||
Double Excitation Contribution : 83.3358 %
|
||
|
||
||T1||/||T2|| : 0.4472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.253143 |
|
||
| 3 2 | 1 1 | 11 | | 0.253143 |
|
||
| 4 1 | 1 5 | 9 | | 0.172424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.825576 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.251405 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.251405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.081644
|
||
|
||
Printed all double excitations greater than 0.182577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1063 %
|
||
|
||
Double Excitation Contribution : 7.8937 %
|
||
|
||
||T1||/||T2|| : 3.4159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.655718 |
|
||
| 3 2 | 1 1 | 11 | | -0.655718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.081981 |
|
||
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.058284 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.081981 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.081981 |
|
||
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.058284 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.081981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
Printed all single excitations greater than 0.191944
|
||
|
||
Printed all double excitations greater than 0.056192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.2643 %
|
||
|
||
Double Excitation Contribution : 22.7357 %
|
||
|
||
||T1||/||T2|| : 1.8435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.598460 |
|
||
| 3 2 | 1 1 | 11 | | 0.598460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.357851 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.105242 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.105242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9309
|
||
|
||
Printed all single excitations greater than 0.175800
|
||
|
||
Printed all double excitations greater than 0.095364
|
||
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= 0.504425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.443193 12.059891
|
||
2 0.504438 13.726456
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -123.868119885964646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.6868 %
|
||
|
||
Double Excitation Contribution : 83.3132 %
|
||
|
||
||T1||/||T2|| : 0.4475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.253327 |
|
||
| 3 2 | 1 1 | 11 | | 0.253327 |
|
||
| 4 1 | 1 5 | 9 | | 0.172507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.825432 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.251451 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.251451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.081699
|
||
|
||
Printed all double excitations greater than 0.182552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1213 %
|
||
|
||
Double Excitation Contribution : 7.8787 %
|
||
|
||
||T1||/||T2|| : 3.4194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.655774 |
|
||
| 3 2 | 1 1 | 11 | | -0.655774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.081848 |
|
||
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.058199 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.081848 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.081848 |
|
||
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.058199 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.081848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
Printed all single excitations greater than 0.191960
|
||
|
||
Printed all double excitations greater than 0.056138
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.443193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.443759 12.075305
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.443759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.443754 12.075168
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -123.928803615918682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.8620 %
|
||
|
||
Double Excitation Contribution : 83.1380 %
|
||
|
||
||T1||/||T2|| : 0.4504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.254908 |
|
||
| 3 2 | 1 1 | 11 | | 0.254908 |
|
||
| 4 1 | 1 5 | 9 | | 0.172623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.824429 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.251392 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.251392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.082127
|
||
|
||
Printed all double excitations greater than 0.182360
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
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= 0.518260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4237106083 11.5297521561
|
||
2 0.4894324774 13.3181351873
|
||
3 0.5119404911 13.9306093964
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.948847275370142
|
||
@@ 4 2 -123.883125406265066
|
||
@@ 4 3 -123.860617392548590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.6262 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1911 % / 71.1827 %
|
||
|
||
||T1||/||T2|| : 0.6178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.359857 |
|
||
| 3 2 | 1 1 | 11 | | -0.359857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.758692 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.239082 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.239082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.105121
|
||
|
||
|
||
Printed all double excitations greater than 0.170146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5248 % / 1.8720 %
|
||
|
||
||T1||/||T2|| : 6.3814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.672271 |
|
||
| 3 2 | 1 1 | 11 | | 0.672271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.040087 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033458 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033458 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.040087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.197589
|
||
|
||
|
||
Printed all double excitations greater than 0.030963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5470 % / 4.9054 %
|
||
|
||
||T1||/||T2|| : 4.1642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.664140 |
|
||
| 3 2 | 1 1 | 11 | | -0.664140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.146730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
|
||
Printed all single excitations greater than 0.194471
|
||
|
||
|
||
Printed all double excitations greater than 0.046701
|
||
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= 0.511940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.423777 11.531556
|
||
2 0.489412 13.317574
|
||
3 0.511928 13.930275
|
||
|
||
Converged root to diff. 0.000012 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.860629669772109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.6674 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1908 % / 71.1418 %
|
||
|
||
||T1||/||T2|| : 0.6185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.360125 |
|
||
| 3 2 | 1 1 | 11 | | -0.360125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.758469 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.239012 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.239012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.105200
|
||
|
||
|
||
Printed all double excitations greater than 0.170097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5248 % / 1.8720 %
|
||
|
||
||T1||/||T2|| : 6.3814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.672271 |
|
||
| 3 2 | 1 1 | 11 | | 0.672271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.040087 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033458 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033458 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.040087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.197589
|
||
|
||
|
||
Printed all double excitations greater than 0.030963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5470 % / 4.9112 %
|
||
|
||
||T1||/||T2|| : 4.1618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.664119 |
|
||
| 3 2 | 1 1 | 11 | | -0.664119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.146892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
|
||
Printed all single excitations greater than 0.194465
|
||
|
||
|
||
Printed all double excitations greater than 0.046726
|
||
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= 0.489412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424015 11.538040
|
||
2 0.489447 13.318523
|
||
|
||
Converged root to diff. -0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -123.883111149755280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.7409 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1847 % / 71.0744 %
|
||
|
||
||T1||/||T2|| : 0.6196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.360601 |
|
||
| 3 2 | 1 1 | 11 | | -0.360601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.758090 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.239010 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.239010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.105339
|
||
|
||
|
||
Printed all double excitations greater than 0.170011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5233 % / 1.8645 %
|
||
|
||
||T1||/||T2|| : 6.3936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.672308 |
|
||
| 3 2 | 1 1 | 11 | | 0.672308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.039944 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033321 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033321 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.039944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.197598
|
||
|
||
|
||
Printed all double excitations greater than 0.030906
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.424015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424700 11.556688
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.424700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424696 11.556555
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -123.947862287465682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.0635 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1719 % / 70.7646 %
|
||
|
||
||T1||/||T2|| : 0.6246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.362684 |
|
||
| 3 2 | 1 1 | 11 | | -0.362684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.756379 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.238681 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.238681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.105950
|
||
|
||
|
||
Printed all double excitations greater than 0.169631
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -124.0952848802
|
||
Total MP2 energy: -124.3514055607
|
||
Total CC2 energy: -124.3554106625
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3905067 | 10.62623 | 85706.323 | 97.61 |
|
||
| ^1A1 | 2 | 0.5026328 | 13.67733 | 110315.149 | 95.73 |
|
||
| ^1A1 | 3 | 0.5599006 | 15.23567 | 122883.983 | 94.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3477546 | 9.46288 | 76323.302 | 99.51 |
|
||
| ^3A1 | 2 | 0.4679327 | 12.73310 | 102699.353 | 98.65 |
|
||
| ^3A1 | 3 | 0.4862863 | 13.23252 | 106727.496 | 98.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2584985 | 7.03410 | 56733.856 | 97.61 |
|
||
| ^1B1 | 2 | 0.5333122 | 14.51216 | 117048.507 | 97.30 |
|
||
| ^1B1 | 3 | 0.6055098 | 16.47676 | 132894.036 | 94.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1416316 | 3.85399 | 31084.535 | 99.74 |
|
||
| ^3B1 | 2 | 0.5060669 | 13.77078 | 111068.836 | 99.71 |
|
||
| ^3B1 | 3 | 0.5803288 | 15.79155 | 127367.443 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2584985 | 7.03410 | 56733.856 | 97.61 |
|
||
| ^1B2 | 2 | 0.5333122 | 14.51216 | 117048.507 | 97.30 |
|
||
| ^1B2 | 3 | 0.6055098 | 16.47676 | 132894.036 | 94.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1416316 | 3.85399 | 31084.535 | 99.74 |
|
||
| ^3B2 | 2 | 0.5060669 | 13.77078 | 111068.836 | 99.71 |
|
||
| ^3B2 | 3 | 0.5803288 | 15.79155 | 127367.443 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5016515 | 13.65063 | 110099.768 | 95.08 |
|
||
| ^1A2 | 2 | 0.5026327 | 13.67733 | 110315.126 | 94.46 |
|
||
| ^1A2 | 3 | 0.8433860 | 22.94970 | 185101.834 | 93.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4862857 | 13.23251 | 106727.373 | 98.48 |
|
||
| ^3A2 | 2 | 0.4999769 | 13.60506 | 109732.241 | 98.25 |
|
||
| ^3A2 | 3 | 0.8422056 | 22.91758 | 184842.757 | 97.91 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.9649039189
|
||
2 ^1A1 -123.8527778566
|
||
3 ^1A1 -123.7955100341
|
||
1 ^3A1 -124.0076561099
|
||
2 ^3A1 -123.8874779736
|
||
3 ^3A1 -123.8691244052
|
||
1 ^1B1 -124.0969121913
|
||
2 ^1B1 -123.8220984167
|
||
3 ^1B1 -123.7499008763
|
||
1 ^3B1 -124.2137790998
|
||
2 ^3B1 -123.8493438042
|
||
3 ^3B1 -123.7750818852
|
||
1 ^1B2 -124.0969121913
|
||
2 ^1B2 -123.8220984167
|
||
3 ^1B2 -123.7499008763
|
||
1 ^3B2 -124.2137790998
|
||
2 ^3B2 -123.8493438042
|
||
3 ^3B2 -123.7750818852
|
||
1 ^1A2 -123.8537592022
|
||
2 ^1A2 -123.8527779622
|
||
3 ^1A2 -123.5120246424
|
||
1 ^3A2 -123.8691249673
|
||
2 ^3A2 -123.8554337801
|
||
3 ^3A2 -123.5132050839
|
||
|
||
|
||
Total SCF energy: -124.0952848802
|
||
Total RSTAR energy: -124.3554106625
|
||
Total CCSD energy: -124.3661104201
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3927508 | 10.68729 | 86198.844 | 95.36 |
|
||
| ^1A1 | 2 | 0.4657812 | 12.67455 | 102227.159 | 43.22 |
|
||
| ^1A1 | 3 | 0.5259835 | 14.31274 | 115440.036 | 73.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3533184 | 9.61428 | 77544.432 | 99.09 |
|
||
| ^3A1 | 2 | 0.4685480 | 12.74984 | 102834.392 | 98.42 |
|
||
| ^3A1 | 3 | 0.4885600 | 13.29439 | 107226.521 | 98.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2584989 | 7.03411 | 56733.949 | 95.28 |
|
||
| ^1B1 | 2 | 0.5227775 | 14.22550 | 114736.405 | 89.39 |
|
||
| ^1B1 | 3 | 0.6136762 | 16.69898 | 134686.367 | 91.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1489288 | 4.05256 | 32686.090 | 99.53 |
|
||
| ^3B1 | 2 | 0.5107839 | 13.89914 | 112104.111 | 99.20 |
|
||
| ^3B1 | 3 | 0.5882276 | 16.00649 | 129101.036 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2584989 | 7.03411 | 56733.949 | 95.28 |
|
||
| ^1B2 | 2 | 0.5227775 | 14.22550 | 114736.405 | 89.39 |
|
||
| ^1B2 | 3 | 0.6136762 | 16.69898 | 134686.367 | 91.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1489288 | 4.05256 | 32686.090 | 99.53 |
|
||
| ^3B2 | 2 | 0.5107839 | 13.89914 | 112104.111 | 99.20 |
|
||
| ^3B2 | 3 | 0.5882276 | 16.00649 | 129101.036 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4657813 | 12.67455 | 102227.180 | 31.16 |
|
||
| ^1A2 | 2 | 0.5050505 | 13.74312 | 110845.775 | 94.41 |
|
||
| ^1A2 | 3 | 0.5259831 | 14.31273 | 115439.951 | 63.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4512720 | 12.27974 | 99042.757 | 49.67 |
|
||
| ^3A2 | 2 | 0.4885614 | 13.29443 | 107226.826 | 98.29 |
|
||
| ^3A2 | 3 | 0.5182604 | 14.10258 | 113745.012 | 91.10 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.9733595848
|
||
2 ^1A1 -123.9003292060
|
||
3 ^1A1 -123.8401269085
|
||
1 ^3A1 -124.0127919884
|
||
2 ^3A1 -123.8975624506
|
||
3 ^3A1 -123.8775504359
|
||
1 ^1B1 -124.1076115273
|
||
2 ^1B1 -123.8433328893
|
||
3 ^1B1 -123.7524341727
|
||
1 ^3B1 -124.2171816367
|
||
2 ^3B1 -123.8553265019
|
||
3 ^3B1 -123.7778828128
|
||
1 ^1B2 -124.1076115273
|
||
2 ^1B2 -123.8433328893
|
||
3 ^1B2 -123.7524341727
|
||
1 ^3B2 -124.2171816367
|
||
2 ^3B2 -123.8553265019
|
||
3 ^3B2 -123.7778828128
|
||
1 ^1A2 -123.9003291136
|
||
2 ^1A2 -123.8610599027
|
||
3 ^1A2 -123.8401272979
|
||
1 ^3A2 -123.9148384093
|
||
2 ^3A2 -123.8775490483
|
||
3 ^3A2 -123.8478500088
|
||
|
||
|
||
Total SCF energy: -124.0952848802
|
||
Total RSTAR energy: -124.3661104201
|
||
Total CC3 energy: -124.3725578837
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3867363 | 10.52363 | 84878.803 | 94.52 |
|
||
| ^1A1 | 2 | 0.4437546 | 12.07518 | 97392.875 | 25.66 |
|
||
| ^1A1 | 3 | 0.4994073 | 13.58956 | 109607.236 | 18.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3475569 | 9.45750 | 76279.924 | 98.91 |
|
||
| ^3A1 | 2 | 0.4705526 | 12.80439 | 103274.368 | 97.84 |
|
||
| ^3A1 | 3 | 0.4894560 | 13.31878 | 107423.177 | 97.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2561882 | 6.97124 | 56226.820 | 94.80 |
|
||
| ^1B1 | 2 | 0.5201972 | 14.15528 | 114170.078 | 87.97 |
|
||
| ^1B1 | 3 | 0.6066618 | 16.50811 | 133146.871 | 82.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1485178 | 4.04138 | 32595.893 | 99.46 |
|
||
| ^3B1 | 2 | 0.5080546 | 13.82487 | 111505.091 | 99.01 |
|
||
| ^3B1 | 3 | 0.5837372 | 15.88430 | 128115.506 | 93.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2561882 | 6.97124 | 56226.820 | 94.80 |
|
||
| ^1B2 | 2 | 0.5201972 | 14.15528 | 114170.078 | 87.97 |
|
||
| ^1B2 | 3 | 0.6066618 | 16.50811 | 133146.871 | 82.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1485178 | 4.04138 | 32595.893 | 99.46 |
|
||
| ^3B2 | 2 | 0.5080546 | 13.82487 | 111505.091 | 99.01 |
|
||
| ^3B2 | 3 | 0.5837372 | 15.88430 | 128115.506 | 93.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4437543 | 12.07517 | 97392.803 | 16.86 |
|
||
| ^1A2 | 2 | 0.5044380 | 13.72646 | 110711.343 | 92.12 |
|
||
| ^1A2 | 3 | 0.5176690 | 14.08649 | 113615.209 | 77.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4246956 | 11.55656 | 93209.909 | 28.06 |
|
||
| ^3A2 | 2 | 0.4894467 | 13.31852 | 107421.141 | 97.61 |
|
||
| ^3A2 | 3 | 0.5119282 | 13.93028 | 112355.255 | 94.54 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.9858215969
|
||
2 ^1A1 -123.9288032911
|
||
3 ^1A1 -123.8731505659
|
||
1 ^3A1 -124.0250009723
|
||
2 ^3A1 -123.9020052342
|
||
3 ^3A1 -123.8831018715
|
||
1 ^1B1 -124.1163696373
|
||
2 ^1B1 -123.8523607258
|
||
3 ^1B1 -123.7658960971
|
||
1 ^3B1 -124.2240400643
|
||
2 ^3B1 -123.8645033015
|
||
3 ^3B1 -123.7888206809
|
||
1 ^1B2 -124.1163696373
|
||
2 ^1B2 -123.8523607258
|
||
3 ^1B2 -123.7658960971
|
||
1 ^3B2 -124.2240400643
|
||
2 ^3B2 -123.8645033015
|
||
3 ^3B2 -123.7888206809
|
||
1 ^1A2 -123.9288036159
|
||
2 ^1A2 -123.8681198860
|
||
3 ^1A2 -123.8548888984
|
||
1 ^3A2 -123.9478622875
|
||
2 ^3A2 -123.8831111498
|
||
3 ^3A2 -123.8606296698
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1367.487 180.448
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:35:13 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 22 minutes 48 seconds
|
||
Total wall time used in DALTON: 3 minutes 1 second
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:35:13 2019
|
||
Host name : nazare064.cluster
|