8405 lines
352 KiB
Plaintext
8405 lines
352 KiB
Plaintext
|
||
|
||
************************************************************************
|
||
*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
|
||
|
||
This is output from DALTON release Dalton2017.alpha (2017)
|
||
( Web site: http://daltonprogram.org )
|
||
|
||
----------------------------------------------------------------------------
|
||
|
||
NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
|
||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
|
||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
|
||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
|
||
"The Dalton quantum chemistry program system",
|
||
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
|
||
|
||
and
|
||
|
||
Dalton, a Molecular Electronic Structure Program,
|
||
Release Dalton2017.alpha (2017), see http://daltonprogram.org
|
||
----------------------------------------------------------------------------
|
||
|
||
Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
|
||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
|
||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
|
||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
|
||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
|
||
Ove Christiansen, Aarhus University, Denmark (CC module)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
|
||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
|
||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
|
||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
|
||
Asger Halkier, Aarhus University, Denmark (CC module)
|
||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
|
||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
|
||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
|
||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
|
||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
|
||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
|
||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
|
||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
|
||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
|
||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:59 2019
|
||
Host name : nazare070.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
1 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVTZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
|
||
Charge=1.0 Atoms=1
|
||
H 0.00000000 0.0000000000 2.800
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: CO/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 3.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.35169115 Isotope 1
|
||
1 : 0.00000000 0.00000000 2.44830885 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
|
||
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 65 50
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3516911500
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.4483088500
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.481696 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.481696
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.934691 0.000000 1.000000 0.000000
|
||
IC 1.934691 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 261219.49 MHz ( 8.713344 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.071428571429 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 24 11 11 4
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li pz 7
|
||
6 Li pz 10
|
||
7 Li pz 13
|
||
8 Li dxx 14
|
||
9 Li dyy 17
|
||
10 Li dzz 19
|
||
11 Li dxx 20
|
||
12 Li dyy 23
|
||
13 Li dzz 25
|
||
14 Li fxxz 28
|
||
15 Li fyyz 33
|
||
16 Li fzzz 35
|
||
17 H s 36
|
||
18 H s 37
|
||
19 H s 38
|
||
20 H pz 41
|
||
21 H pz 44
|
||
22 H dxx 45
|
||
23 H dyy 48
|
||
24 H dzz 50
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
25 Li px 5
|
||
26 Li px 8
|
||
27 Li px 11
|
||
28 Li dxz 16
|
||
29 Li dxz 22
|
||
30 Li fxxx 26
|
||
31 Li fxyy 29
|
||
32 Li fxzz 31
|
||
33 H px 39
|
||
34 H px 42
|
||
35 H dxz 47
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
36 Li py 6
|
||
37 Li py 9
|
||
38 Li py 12
|
||
39 Li dyz 18
|
||
40 Li dyz 24
|
||
41 Li fxxy 27
|
||
42 Li fyyy 32
|
||
43 Li fyzz 34
|
||
44 H py 40
|
||
45 H py 43
|
||
46 H dyz 49
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
47 Li dxy 15
|
||
48 Li dxy 21
|
||
49 Li fxyz 30
|
||
50 H dxy 46
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 1.39323540 3.54125093 11.81234164
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
||
HERMIT - Megabytes written: 2.185
|
||
|
||
Time used in TWOINT is 0.30 seconds
|
||
Total CPU time used in HERMIT: 0.32 seconds
|
||
Total wall time used in HERMIT: 0.07 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.486334 -0.581332 -0.168115 -0.068219
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:59 2019
|
||
Host name : nazare070.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 4
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 50 | 24 11 11 4
|
||
@ Number of basis functions 50 | 24 11 11 4
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.10 seconds
|
||
WALL time used in FORMSUP is 0.01 seconds
|
||
@ 1 -7.94187207380 6.99D-01 -7.94D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.960031
|
||
@ MULPOP Li 0.64; H -0.64;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.98149345668 1.49D-01 -3.96D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.988282
|
||
@ MULPOP Li 0.44; H -0.44;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.98448652482 2.27D-02 -2.99D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.993100
|
||
@ MULPOP Li 0.35; H -0.35;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.98459357346 2.96D-03 -1.07D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.993479
|
||
@ MULPOP Li 0.32; H -0.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.98459645484 3.96D-04 -2.88D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.993441
|
||
@ MULPOP Li 0.31; H -0.31;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.98459650449 4.33D-05 -4.96D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.993439
|
||
@ MULPOP Li 0.31; H -0.31;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.98459650541 1.52D-05 -9.21D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.993440
|
||
@ MULPOP Li 0.31; H -0.31;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.98459650556 2.45D-06 -1.51D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.993440
|
||
@ MULPOP Li 0.31; H -0.31;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.98459650556 2.88D-07 -3.36D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.984596505563 2.88D-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 : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.43580912 -0.30739495 0.00102131 0.07159418 0.10454998
|
||
0.19505280 0.23039089 0.29034504 0.38818572 0.43139248
|
||
0.59144664 0.72520752 0.78061546 0.83729450 0.92829376
|
||
1.12614084 1.33927822 1.68267334 2.74444290 3.71004273
|
||
3.93879098 4.64377804
|
||
|
||
2 B1 0.03506837 0.12341647 0.23543926 0.37223221 0.72233609
|
||
0.75311456 0.75743724 0.94898813 1.38328327 3.75378873
|
||
4.43126543
|
||
|
||
3 B2 0.03506837 0.12341647 0.23543926 0.37223221 0.72233609
|
||
0.75311456 0.75743724 0.94898813 1.38328327 3.75378873
|
||
4.43126543
|
||
|
||
4 A2 0.23039089 0.72520752 0.78061546 3.71004273
|
||
|
||
E(LUMO) : 0.00102131 au (symmetry 1)
|
||
- E(HOMO) : -0.30739495 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.30841626 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.192 0.024
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.984596505563
|
||
@ Nuclear repulsion: 1.071428571429
|
||
@ Electronic energy: -9.056025076992
|
||
|
||
@ Final gradient norm: 0.000000287621
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:59 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9947 -0.0081 0.0258 -0.0066 -0.0625 0.0647 -0.0000
|
||
2 Li :s -0.0204 0.7156 -0.2012 0.0922 -0.9683 0.6705 -0.0000
|
||
3 Li :s -0.0076 -0.1129 0.3916 -0.4100 -1.1929 0.5616 0.0000
|
||
4 Li :s 0.0106 -0.2718 -1.0383 0.6135 2.9932 -0.9854 0.0000
|
||
5 Li :pz -0.1122 0.6965 0.3642 -0.1141 0.4607 -0.2577 0.0000
|
||
6 Li :pz 0.0550 -0.2804 -0.0902 -1.2094 0.4365 1.2146 0.0000
|
||
7 Li :pz 0.0437 -0.2537 0.3693 1.4564 -0.4612 -0.3918 -0.0000
|
||
8 Li :dxx 0.0032 -0.0134 -0.0228 -0.0062 0.0662 -0.0929 0.1205
|
||
9 Li :dyy 0.0032 -0.0134 -0.0228 -0.0062 0.0662 -0.0929 -0.1205
|
||
10 Li :dzz -0.0061 0.0124 -0.0189 0.0473 0.1060 0.0562 -0.0000
|
||
11 Li :dxx 0.0013 -0.0142 0.0704 0.0241 -0.2649 0.3559 -0.5813
|
||
12 Li :dyy 0.0013 -0.0142 0.0704 0.0241 -0.2649 0.3559 0.5813
|
||
13 Li :dzz 0.0012 -0.0064 0.0194 -0.1788 -0.3705 -0.4172 0.0000
|
||
14 Li :fxxz 0.0032 -0.0062 0.0027 0.0337 -0.0114 -0.0580 0.0235
|
||
15 Li :fyyz 0.0032 -0.0062 0.0027 0.0337 -0.0114 -0.0580 -0.0235
|
||
16 Li :fzzz 0.0001 -0.0005 0.0009 0.0307 -0.0029 -0.0475 0.0000
|
||
17 H :s -0.0026 0.7306 0.1154 -0.1629 -0.0455 -0.3029 -0.0000
|
||
18 H :s 0.0286 -0.0854 -0.0049 -0.0610 0.0002 0.1948 -0.0000
|
||
19 H :s 0.0072 0.0273 0.0540 0.3616 -0.1411 -0.2221 -0.0000
|
||
21 H :pz -0.0092 -0.0103 -0.0023 0.0256 0.0496 0.0588 0.0000
|
||
24 H :dzz -0.0004 0.0020 -0.0000 0.0017 -0.0027 -0.0161 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s -0.0066 0.1373 -0.0506 0.1150 0.0000
|
||
2 Li :s 0.1462 -0.3522 0.3546 0.1307 0.0000
|
||
3 Li :s 2.8500 1.7210 3.0631 1.4060 -0.0000
|
||
4 Li :s -0.1666 -1.7890 0.6870 -0.3014 -0.0000
|
||
5 Li :pz -1.2243 1.4955 3.3421 -0.0320 -0.0000
|
||
6 Li :pz 4.9464 -0.1489 -0.1003 1.5176 -0.0000
|
||
7 Li :pz -0.4769 -0.5322 -1.1665 -0.1763 0.0000
|
||
8 Li :dxx 0.0664 -0.1634 0.1227 -0.3823 -0.6135
|
||
9 Li :dyy 0.0664 -0.1634 0.1227 -0.3823 0.6135
|
||
10 Li :dzz -0.1400 -0.4469 0.0477 0.4253 0.0000
|
||
11 Li :dxx -0.3359 0.5194 -0.5562 0.2587 0.3955
|
||
12 Li :dyy -0.3359 0.5194 -0.5562 0.2587 -0.3955
|
||
13 Li :dzz 1.3438 1.3019 0.8259 0.1005 -0.0000
|
||
14 Li :fxxz -0.0672 0.1173 0.1861 -0.0362 0.2726
|
||
15 Li :fyyz -0.0672 0.1173 0.1861 -0.0362 -0.2726
|
||
16 Li :fzzz -0.0464 0.0751 0.1952 -0.0421 -0.0000
|
||
17 H :s -0.4919 -0.2984 -0.3180 0.0111 -0.0000
|
||
18 H :s 0.6849 0.4956 0.8192 1.1976 0.0000
|
||
19 H :s -4.8771 -2.2410 -5.8450 -2.9724 0.0000
|
||
20 H :pz 0.0021 0.0090 -0.0321 -0.0250 0.0000
|
||
21 H :pz -0.0022 -0.1248 0.0621 0.2452 -0.0000
|
||
22 H :dxx -0.0219 -0.0139 -0.0394 -0.0517 -0.0032
|
||
23 H :dyy -0.0219 -0.0139 -0.0394 -0.0517 0.0032
|
||
24 H :dzz -0.0231 -0.0083 -0.0265 -0.0603 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.3509 0.3202 0.3391 -3.6320 -0.1942 0.2053 -0.0000
|
||
2 Li :px -0.4512 1.5922 0.0029 4.0786 0.2121 -0.1845 -0.0000
|
||
3 Li :px 0.9897 -1.2719 -0.1994 0.6276 0.0422 -0.0586 0.0000
|
||
4 Li :dxz 0.0190 0.0076 -0.2344 0.1063 -1.0439 0.9545 -0.0000
|
||
5 Li :dxz -0.0958 -0.1821 1.1343 -0.0130 0.7449 -0.5531 0.0000
|
||
6 Li :fxxx 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 -0.2041
|
||
7 Li :fxyy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 0.6124
|
||
8 Li :fxzz 0.0172 -0.0532 -0.0342 -0.2101 0.4478 0.5162 0.0000
|
||
9 H :px 0.0005 0.0016 0.0091 -0.0029 0.0139 0.0154 -0.0000
|
||
10 H :px 0.0052 0.0146 0.0123 0.0015 -0.1661 -0.0613 0.0000
|
||
11 H :dxz 0.0006 0.0002 -0.0093 0.0028 0.0065 0.0362 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px -5.8490 -1.3305 0.9105
|
||
2 Li :px 1.5820 0.8113 -0.5211
|
||
3 Li :px 2.6662 0.4856 -0.3349
|
||
4 Li :dxz 0.0444 -0.9795 0.3383
|
||
5 Li :dxz 0.0075 0.0197 -0.1894
|
||
6 Li :fxxx 0.4296 0.0716 -0.0322
|
||
7 Li :fxyy 0.4296 0.0716 -0.0322
|
||
8 Li :fxzz 0.4554 -0.6143 0.0654
|
||
9 H :px 0.0065 -0.1357 -0.3867
|
||
10 H :px -0.0761 1.8314 0.0010
|
||
11 H :dxz 0.0066 -0.0064 0.9783
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.3509 0.3202 0.3391 -3.6320 -0.1942 0.2053 -0.0000
|
||
2 Li :py -0.4512 1.5922 0.0029 4.0786 0.2121 -0.1845 -0.0000
|
||
3 Li :py 0.9897 -1.2719 -0.1994 0.6276 0.0422 -0.0586 0.0000
|
||
4 Li :dyz 0.0190 0.0076 -0.2344 0.1063 -1.0439 0.9545 -0.0000
|
||
5 Li :dyz -0.0958 -0.1821 1.1343 -0.0130 0.7449 -0.5531 0.0000
|
||
6 Li :fxxy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 0.6124
|
||
7 Li :fyyy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 -0.2041
|
||
8 Li :fyzz 0.0172 -0.0532 -0.0342 -0.2101 0.4478 0.5162 0.0000
|
||
9 H :py 0.0005 0.0016 0.0091 -0.0029 0.0139 0.0154 -0.0000
|
||
10 H :py 0.0052 0.0146 0.0123 0.0015 -0.1661 -0.0613 0.0000
|
||
11 H :dyz 0.0006 0.0002 -0.0093 0.0028 0.0065 0.0362 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py -5.8490 -1.3305 0.9105
|
||
2 Li :py 1.5820 0.8113 -0.5211
|
||
3 Li :py 2.6662 0.4856 -0.3349
|
||
4 Li :dyz 0.0444 -0.9795 0.3383
|
||
5 Li :dyz 0.0075 0.0197 -0.1894
|
||
6 Li :fxxy 0.4296 0.0716 -0.0322
|
||
7 Li :fyyy 0.4296 0.0716 -0.0322
|
||
8 Li :fyzz 0.4554 -0.6143 0.0654
|
||
9 H :py 0.0065 -0.1357 -0.3867
|
||
10 H :py -0.0761 1.8314 0.0010
|
||
11 H :dyz 0.0066 -0.0064 0.9783
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :dxy -0.2409 -1.2269 -0.7851 -0.1095
|
||
2 Li :dxy 1.1626 0.7911 0.4495 0.0247
|
||
3 Li :fxyz -0.0469 0.5452 -0.8395 -0.1725
|
||
4 H :dxy 0.0019 -0.0064 0.0103 1.0210
|
||
|
||
Total CPU time used in SIRIUS : 0.26 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:59 2019
|
||
Host name : nazare070.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4358
|
||
In total frozen-core per symmetry-class: 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -8.0123350766074495
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0123320651310426
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0124188892525368
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0124233615361664
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0124218661469619
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0124224201060379
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0124224859626931
|
||
Iter. 7: Coupled cluster CC2 energy : -8.0124224715182635
|
||
Iter. 8: Coupled cluster CC2 energy : -8.0124224726369455
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.012422472637
|
||
Final 2-norm of the CC vector function: 1.66011088D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9845965056
|
||
|
||
Total MP2 energy: -8.0123350766
|
||
|
||
Total CC2 energy: -8.0124224726
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1476846091 4.0187026410
|
||
2 0.2434336684 6.6241670818
|
||
3 0.2630949408 7.1591775174
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.864737863505880
|
||
@@ 1 2 -7.768988804187207
|
||
@@ 1 3 -7.749327531853230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0037 %
|
||
|
||
Double Excitation Contribution : 3.9963 %
|
||
|
||
||T1||/||T2|| : 4.9013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.908121 |
|
||
| 1 1 | 2 1 | 2 | | -0.201897 |
|
||
| 1 1 | 3 1 | 3 | | 0.283241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086698 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.106627 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.076889 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.053046 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.068674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195963
|
||
|
||
Printed all double excitations greater than 0.039982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4551 %
|
||
|
||
Double Excitation Contribution : 3.5449 %
|
||
|
||
||T1||/||T2|| : 5.2163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.875716 |
|
||
| 1 1 | 3 1 | 3 | | 0.428158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.055796 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.091960 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.066723 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.053884 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.061327 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.058484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.196423
|
||
|
||
Printed all double excitations greater than 0.037656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8497 %
|
||
|
||
Double Excitation Contribution : 4.1503 %
|
||
|
||
||T1||/||T2|| : 4.8057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.354869 |
|
||
| 1 1 | 2 1 | 2 | | -0.369581 |
|
||
| 1 1 | 3 1 | 3 | | 0.816892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041888 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.092780 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.041256 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.082302 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.069365 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.055488 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.066622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195806
|
||
|
||
Printed all double excitations greater than 0.040745
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1289848630 3.5098566651
|
||
2 0.2186274161 5.9491546175
|
||
3 0.2609744105 7.1014749531
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.883437609610594
|
||
@@ 1 2 -7.793795056565805
|
||
@@ 1 3 -7.751448062135055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4921 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5079 %
|
||
|
||
||T1||/||T2|| : 13.9958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.861584 |
|
||
| 1 1 | 2 1 | 2 | | -0.358939 |
|
||
| 1 1 | 3 1 | 3 | | 0.211899 |
|
||
| 1 1 | 4 1 | 4 | | -0.229366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028695 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.030642 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.022847 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199491
|
||
|
||
|
||
Printed all double excitations greater than 0.014254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6731 %
|
||
|
||
||T1||/||T2|| : 12.1473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.280984 |
|
||
| 1 1 | 2 1 | 2 | | 0.784301 |
|
||
| 1 1 | 3 1 | 3 | | 0.452669 |
|
||
| 1 1 | 6 1 | 6 | | 0.208441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046638 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.017959 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.018707 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019879 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.021815 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.016409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9843 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0157 %
|
||
|
||
||T1||/||T2|| : 9.8719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.397206 |
|
||
| 1 1 | 2 1 | 2 | | -0.286965 |
|
||
| 1 1 | 3 1 | 3 | | 0.808325 |
|
||
| 1 1 | 4 1 | 4 | | -0.263423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044329 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.029806 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026970 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042674 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.033306 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.024264 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198982
|
||
|
||
|
||
Printed all double excitations greater than 0.020156
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1833739360 4.9898586260
|
||
2 0.2684499941 7.3048959305
|
||
3 0.3468382424 9.4379486736
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.829048536659911
|
||
@@ 2 2 -7.743972478540412
|
||
@@ 2 3 -7.665584230201467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3934 %
|
||
|
||
Double Excitation Contribution : 4.6066 %
|
||
|
||
||T1||/||T2|| : 4.5506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.835143 |
|
||
| 2 1 | 2 1 | 2 | | 0.480528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084754 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092060 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.076828 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.054632 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067499 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050748 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044581 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.052755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195339
|
||
|
||
Printed all double excitations greater than 0.042926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6208 %
|
||
|
||
Double Excitation Contribution : 4.3792 %
|
||
|
||
||T1||/||T2|| : 4.6728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.499892 |
|
||
| 2 1 | 2 1 | 2 | | 0.815867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050056 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068088 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075172 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.081090 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075244 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.049824 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.195572
|
||
|
||
Printed all double excitations greater than 0.041853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1789 %
|
||
|
||
Double Excitation Contribution : 3.8211 %
|
||
|
||
||T1||/||T2|| : 5.0170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.966712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.064413 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084907 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.068781 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.073517 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.041621 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.071970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.196142
|
||
|
||
Printed all double excitations greater than 0.039096
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1656992083 4.5089048212
|
||
2 0.2605682387 7.0904224554
|
||
3 0.3239830610 8.8160275501
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.846723264306489
|
||
@@ 2 2 -7.751854233967111
|
||
@@ 2 3 -7.688439411648099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5772 %
|
||
|
||
||T1||/||T2|| : 13.1247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.760651 |
|
||
| 2 1 | 2 1 | 2 | | 0.558196 |
|
||
| 2 1 | 3 1 | 3 | | 0.280383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.026581 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033117 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.025222 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.022288 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027713 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016113 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199422
|
||
|
||
|
||
Printed all double excitations greater than 0.015194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9859 %
|
||
|
||
||T1||/||T2|| : 10.0216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.631362 |
|
||
| 2 1 | 2 1 | 2 | | 0.705309 |
|
||
| 2 1 | 3 1 | 3 | | 0.225307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032754 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040364 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028837 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.025975 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027563 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028412 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033588 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.023657 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020290 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.024452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.199012
|
||
|
||
|
||
Printed all double excitations greater than 0.019858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7398 %
|
||
|
||
||T1||/||T2|| : 11.5830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.352609 |
|
||
| 2 1 | 3 1 | 3 | | 0.916604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021882 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.019600 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017340 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.034484 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036469 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.029034 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.019728 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.030279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199259
|
||
|
||
|
||
Printed all double excitations greater than 0.017203
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1833739360 4.9898586260
|
||
2 0.2684499941 7.3048959305
|
||
3 0.3468382424 9.4379486736
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.829048536659912
|
||
@@ 3 2 -7.743972478540413
|
||
@@ 3 3 -7.665584230201468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3934 %
|
||
|
||
Double Excitation Contribution : 4.6066 %
|
||
|
||
||T1||/||T2|| : 4.5506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.835143 |
|
||
| 3 1 | 2 1 | 2 | | 0.480528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084754 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.092060 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.076828 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.054632 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067499 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050748 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044581 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.052755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195339
|
||
|
||
Printed all double excitations greater than 0.042926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6208 %
|
||
|
||
Double Excitation Contribution : 4.3792 %
|
||
|
||
||T1||/||T2|| : 4.6728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.499892 |
|
||
| 3 1 | 2 1 | 2 | | 0.815867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050056 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068088 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075172 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.081090 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.075244 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.049824 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.195572
|
||
|
||
Printed all double excitations greater than 0.041853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1789 %
|
||
|
||
Double Excitation Contribution : 3.8211 %
|
||
|
||
||T1||/||T2|| : 5.0170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.966712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.064413 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084907 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.068781 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.073517 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.041621 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.071970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.196142
|
||
|
||
Printed all double excitations greater than 0.039096
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1656992083 4.5089048212
|
||
2 0.2605682387 7.0904224554
|
||
3 0.3239830610 8.8160275501
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.846723264306488
|
||
@@ 3 2 -7.751854233967110
|
||
@@ 3 3 -7.688439411648100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5772 %
|
||
|
||
||T1||/||T2|| : 13.1247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.760651 |
|
||
| 3 1 | 2 1 | 2 | | 0.558196 |
|
||
| 3 1 | 3 1 | 3 | | 0.280383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.026581 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.033117 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.025222 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.022288 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027713 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016113 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199422
|
||
|
||
|
||
Printed all double excitations greater than 0.015194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9859 %
|
||
|
||
||T1||/||T2|| : 10.0216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.631362 |
|
||
| 3 1 | 2 1 | 2 | | 0.705309 |
|
||
| 3 1 | 3 1 | 3 | | 0.225307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032754 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040364 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028837 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.025975 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027563 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028412 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033588 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.023657 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020290 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.024452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.199012
|
||
|
||
|
||
Printed all double excitations greater than 0.019858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7398 %
|
||
|
||
||T1||/||T2|| : 11.5830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.352609 |
|
||
| 3 1 | 3 1 | 3 | | 0.916604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021882 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.019600 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017340 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.034484 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036469 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.029034 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.019728 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.030279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199259
|
||
|
||
|
||
Printed all double excitations greater than 0.017203
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3417876813 9.3005159150
|
||
2 0.6851723863 18.6444890531
|
||
3 0.7710143348 20.9803672965
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.670634791301981
|
||
@@ 4 2 -7.327250086358829
|
||
@@ 4 3 -7.241408137806004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4873 %
|
||
|
||
Double Excitation Contribution : 4.5127 %
|
||
|
||
||T1||/||T2|| : 4.6000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.974090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.088298 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.096458 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.089510 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.059472 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.075160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.195435
|
||
|
||
Printed all double excitations greater than 0.042486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0688 %
|
||
|
||
Double Excitation Contribution : 99.9312 %
|
||
|
||
||T1||/||T2|| : 0.0262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.025862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.005245
|
||
|
||
Printed all double excitations greater than 0.199931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.0880 %
|
||
|
||
Double Excitation Contribution : 84.9120 %
|
||
|
||
||T1||/||T2|| : 0.4215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.279501 |
|
||
| 4 1 | 3 1 | 3 | | 0.262633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.646248 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.646245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
Printed all single excitations greater than 0.077687
|
||
|
||
Printed all double excitations greater than 0.184295
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no.214
|
||
Start vector guessed from diagonal
|
||
... selected element no.215
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3424370087 9.3181850107
|
||
2 0.6849266528 18.6378023044
|
||
3 0.7727624925 21.0279370878
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.669985463964778
|
||
@@ 4 2 -7.327495819859266
|
||
@@ 4 3 -7.239659980087869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7919 %
|
||
|
||
||T1||/||T2|| : 11.1928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.992060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.037436 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.043737 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.036252 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.029399 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.037753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199207
|
||
|
||
|
||
Printed all double excitations greater than 0.017798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.2532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 88.7468 %
|
||
|
||
||T1||/||T2|| : 0.3561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.245463 |
|
||
| 4 1 | 3 1 | 3 | | 0.228033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.665831 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.665803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.067092
|
||
|
||
|
||
Printed all double excitations greater than 0.188411
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0124224726369455
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0178247501797042
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0204737949031433
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0205472605974464
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0205896267235577
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0205898003557152
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0205898765437595
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0205913931688890
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0205918993902205
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0205917922633390
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0205917479505704
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0205917408333498
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.020591740833
|
||
Final 2-norm of the CC vector function: 6.54770141D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9845965056
|
||
|
||
Total RSTAR energy: -8.0124224726
|
||
|
||
Total CCSD energy: -8.0205917408
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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 0.1390358345 3.7833575102
|
||
2 0.2355485918 6.4096032319
|
||
3 0.2572717714 7.0007210167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.881555906381609
|
||
@@ 1 2 -7.785043149021121
|
||
@@ 1 3 -7.763319969480605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9347 %
|
||
|
||
Double Excitation Contribution : 9.0653 %
|
||
|
||
||T1||/||T2|| : 3.1672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.878784 |
|
||
| 1 1 | 2 1 | 2 | | -0.208664 |
|
||
| 1 1 | 3 1 | 3 | | 0.279084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102609 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.145355 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.123815 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093515 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.124836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.190719
|
||
|
||
Printed all double excitations greater than 0.060217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9166 %
|
||
|
||
Double Excitation Contribution : 8.0834 %
|
||
|
||
||T1||/||T2|| : 3.3721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.845148 |
|
||
| 1 1 | 3 1 | 3 | | 0.433354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081260 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118689 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.075437 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090938 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.105209 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.109073 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.059177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.191746
|
||
|
||
Printed all double excitations greater than 0.056863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8868 %
|
||
|
||
Double Excitation Contribution : 8.1132 %
|
||
|
||
||T1||/||T2|| : 3.3653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.363426 |
|
||
| 1 1 | 2 1 | 2 | | -0.370287 |
|
||
| 1 1 | 3 1 | 3 | | 0.787489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.099415 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106165 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.061377 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.099209 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.084547 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.113617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.191715
|
||
|
||
Printed all double excitations greater than 0.056967
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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 0.1260003764 3.4286446533
|
||
2 0.2153471632 5.8598943951
|
||
3 0.2553475748 6.9483609641
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.894591364414336
|
||
@@ 1 2 -7.805244577678367
|
||
@@ 1 3 -7.765244166066852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2789 %
|
||
|
||
||T1||/||T2|| : 8.7861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.868469 |
|
||
| 1 1 | 2 1 | 2 | | -0.336321 |
|
||
| 1 1 | 3 1 | 3 | | 0.229286 |
|
||
| 1 1 | 4 1 | 4 | | -0.213507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040192 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043836 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038816 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.057576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198717
|
||
|
||
|
||
Printed all double excitations greater than 0.022617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5543 %
|
||
|
||
||T1||/||T2|| : 7.9584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.225680 |
|
||
| 1 1 | 2 1 | 2 | | 0.797349 |
|
||
| 1 1 | 3 1 | 3 | | 0.456356 |
|
||
| 1 1 | 6 1 | 6 | | 0.204134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060112 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026639 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034367 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031873 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047446 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.025246 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198440
|
||
|
||
|
||
Printed all double excitations greater than 0.024934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1385 %
|
||
|
||
||T1||/||T2|| : 6.7648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.400019 |
|
||
| 1 1 | 2 1 | 2 | | -0.310205 |
|
||
| 1 1 | 3 1 | 3 | | 0.798889 |
|
||
| 1 1 | 4 1 | 4 | | -0.243245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048588 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041893 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036334 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031882 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056099 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.049973 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.041617 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.197850
|
||
|
||
|
||
Printed all double excitations greater than 0.029247
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1749644359 4.7610244881
|
||
2 0.2618479609 7.1252454673
|
||
3 0.3378065758 9.1921845220
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.845627304941852
|
||
@@ 2 2 -7.758743779981125
|
||
@@ 2 3 -7.682785165061432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5592 %
|
||
|
||
Double Excitation Contribution : 9.4408 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.802684 |
|
||
| 2 1 | 2 1 | 2 | | 0.482477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3093 %
|
||
|
||
Double Excitation Contribution : 8.6907 %
|
||
|
||
||T1||/||T2|| : 3.2414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.510859 |
|
||
| 2 1 | 2 1 | 2 | | 0.781833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.191112
|
||
|
||
Printed all double excitations greater than 0.058960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1666 %
|
||
|
||
Double Excitation Contribution : 8.8334 %
|
||
|
||
||T1||/||T2|| : 3.2126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.937535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.190962
|
||
|
||
Printed all double excitations greater than 0.059442
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1603131490 4.3623426921
|
||
2 0.2553301388 6.9478865083
|
||
3 0.3177815186 8.6472749987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.860278591806076
|
||
@@ 2 2 -7.765261601993958
|
||
@@ 2 3 -7.702810222188288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
|
||
|
||
||T1||/||T2|| : 7.5995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.760577 |
|
||
| 2 1 | 2 1 | 2 | | 0.555911 |
|
||
| 2 1 | 3 1 | 3 | | 0.267468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198291
|
||
|
||
|
||
Printed all double excitations greater than 0.026092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
|
||
|
||
||T1||/||T2|| : 6.8669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.621378 |
|
||
| 2 1 | 2 1 | 2 | | 0.710683 |
|
||
| 2 1 | 3 1 | 3 | | 0.209546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.197912
|
||
|
||
|
||
Printed all double excitations greater than 0.028821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9167 %
|
||
|
||
||T1||/||T2|| : 7.1536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.322040 |
|
||
| 2 1 | 3 1 | 3 | | 0.921745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198074
|
||
|
||
|
||
Printed all double excitations greater than 0.027689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1749644359 4.7610244881
|
||
2 0.2618479609 7.1252454673
|
||
3 0.3378065758 9.1921845220
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.845627304941852
|
||
@@ 3 2 -7.758743779981128
|
||
@@ 3 3 -7.682785165061434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5592 %
|
||
|
||
Double Excitation Contribution : 9.4408 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.802684 |
|
||
| 3 1 | 2 1 | 2 | | 0.482477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3093 %
|
||
|
||
Double Excitation Contribution : 8.6907 %
|
||
|
||
||T1||/||T2|| : 3.2414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.510859 |
|
||
| 3 1 | 2 1 | 2 | | 0.781833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.191112
|
||
|
||
Printed all double excitations greater than 0.058960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1666 %
|
||
|
||
Double Excitation Contribution : 8.8334 %
|
||
|
||
||T1||/||T2|| : 3.2126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.937535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.190962
|
||
|
||
Printed all double excitations greater than 0.059442
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1603131490 4.3623426921
|
||
2 0.2553301388 6.9478865083
|
||
3 0.3177815186 8.6472749987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.860278591806076
|
||
@@ 3 2 -7.765261601993959
|
||
@@ 3 3 -7.702810222188289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
|
||
|
||
||T1||/||T2|| : 7.5995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.760577 |
|
||
| 3 1 | 2 1 | 2 | | 0.555911 |
|
||
| 3 1 | 3 1 | 3 | | 0.267468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198291
|
||
|
||
|
||
Printed all double excitations greater than 0.026092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
|
||
|
||
||T1||/||T2|| : 6.8669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.621378 |
|
||
| 3 1 | 2 1 | 2 | | 0.710683 |
|
||
| 3 1 | 3 1 | 3 | | 0.209546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.197912
|
||
|
||
|
||
Printed all double excitations greater than 0.028821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9167 %
|
||
|
||
||T1||/||T2|| : 7.1536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.322040 |
|
||
| 3 1 | 3 1 | 3 | | 0.921745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198074
|
||
|
||
|
||
Printed all double excitations greater than 0.027689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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 0.3339747522 9.0879152979
|
||
2 0.5780729193 15.7301643077
|
||
3 0.6984607751 19.0060845065
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.686616988656972
|
||
@@ 4 2 -7.442518821561147
|
||
@@ 4 3 -7.322130965744996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8963 %
|
||
|
||
Double Excitation Contribution : 9.1037 %
|
||
|
||
||T1||/||T2|| : 3.1598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.950027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.110527 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.131526 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119326 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.101290 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.133326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.190679
|
||
|
||
Printed all double excitations greater than 0.060345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5614 %
|
||
|
||
Double Excitation Contribution : 98.4386 %
|
||
|
||
||T1||/||T2|| : 0.1259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.035898 |
|
||
| 4 1 | 3 1 | 3 | | -0.118287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.378293 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372851 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.280251 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372851 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.311983 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.247809 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.280251 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.247809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9020
|
||
|
||
Printed all single excitations greater than 0.024992
|
||
|
||
Printed all double excitations greater than 0.198432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4458 %
|
||
|
||
Double Excitation Contribution : 95.5542 %
|
||
|
||
||T1||/||T2|| : 0.2157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.068745 |
|
||
| 4 1 | 3 1 | 3 | | -0.197033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.514295 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.493753 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.289203 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.289204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8480
|
||
|
||
Printed all single excitations greater than 0.042170
|
||
|
||
Printed all double excitations greater than 0.195504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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 0.3338609171 9.0848176875
|
||
2 0.5705510431 15.5254836439
|
||
3 0.6811647005 18.5354343752
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.686730823747019
|
||
@@ 4 2 -7.450040697779827
|
||
@@ 4 3 -7.339427040347567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1657 %
|
||
|
||
||T1||/||T2|| : 6.7212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.985216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.056310 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.067277 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060141 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.051986 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.068992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
|
||
Printed all double excitations greater than 0.029432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.380944 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377699 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.292362 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377699 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.325542 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.264834 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292362 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.264834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9207
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.3828 %
|
||
|
||
||T1||/||T2|| : 0.0788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.018558 |
|
||
| 4 1 | 2 1 | 2 | | 0.054220 |
|
||
| 4 1 | 3 1 | 3 | | 0.053726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.516755 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.354645 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.244049 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.516755 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.354645 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.244049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.015713
|
||
|
||
|
||
Printed all double excitations greater than 0.199382
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0205917408333498
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0205917480739206
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.020591748074
|
||
Final 2-norm of the CC vector function: 2.29158651D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9845965056
|
||
|
||
Total RSTAR energy: -8.0205917408
|
||
|
||
Total CC3 energy: -8.0205917481
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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= 0.257272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1390358468 3.7833578460
|
||
2 0.2355485910 6.4096032103
|
||
3 0.2572717747 7.0007211088
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.881555901283539
|
||
@@ 1 2 -7.785043157054576
|
||
@@ 1 3 -7.763319973336693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9347 %
|
||
|
||
Double Excitation Contribution : 9.0653 %
|
||
|
||
||T1||/||T2|| : 3.1672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.878784 |
|
||
| 1 1 | 2 1 | 2 | | -0.208664 |
|
||
| 1 1 | 3 1 | 3 | | 0.279084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102609 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.145355 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.123815 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093515 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.124836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.190719
|
||
|
||
Printed all double excitations greater than 0.060217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9166 %
|
||
|
||
Double Excitation Contribution : 8.0834 %
|
||
|
||
||T1||/||T2|| : 3.3721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.845148 |
|
||
| 1 1 | 3 1 | 3 | | 0.433354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081260 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118689 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.075437 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090938 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.105209 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.109073 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.059177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.191746
|
||
|
||
Printed all double excitations greater than 0.056863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8868 %
|
||
|
||
Double Excitation Contribution : 8.1132 %
|
||
|
||
||T1||/||T2|| : 3.3653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.363426 |
|
||
| 1 1 | 2 1 | 2 | | -0.370287 |
|
||
| 1 1 | 3 1 | 3 | | 0.787489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.099415 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106165 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.061377 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.099209 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.084547 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.113617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.191715
|
||
|
||
Printed all double excitations greater than 0.056967
|
||
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= 0.257272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139036 3.783358
|
||
2 0.235549 6.409603
|
||
3 0.257272 7.000721
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.763319973336693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9347 %
|
||
|
||
Double Excitation Contribution : 9.0653 %
|
||
|
||
||T1||/||T2|| : 3.1672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.878784 |
|
||
| 1 1 | 2 1 | 2 | | -0.208664 |
|
||
| 1 1 | 3 1 | 3 | | 0.279084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102609 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.145355 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.123815 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093515 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.124836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.190719
|
||
|
||
Printed all double excitations greater than 0.060217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9166 %
|
||
|
||
Double Excitation Contribution : 8.0834 %
|
||
|
||
||T1||/||T2|| : 3.3721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.845148 |
|
||
| 1 1 | 3 1 | 3 | | 0.433354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081260 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118689 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.075437 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090938 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.105209 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.109073 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.059177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.191746
|
||
|
||
Printed all double excitations greater than 0.056863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8868 %
|
||
|
||
Double Excitation Contribution : 8.1132 %
|
||
|
||
||T1||/||T2|| : 3.3653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.363426 |
|
||
| 1 1 | 2 1 | 2 | | -0.370287 |
|
||
| 1 1 | 3 1 | 3 | | 0.787489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.099415 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106165 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.061377 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.099209 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.084547 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.113617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.191715
|
||
|
||
Printed all double excitations greater than 0.056967
|
||
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= 0.235549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139036 3.783358
|
||
2 0.235549 6.409603
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.785043157054576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9347 %
|
||
|
||
Double Excitation Contribution : 9.0653 %
|
||
|
||
||T1||/||T2|| : 3.1672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.878784 |
|
||
| 1 1 | 2 1 | 2 | | -0.208664 |
|
||
| 1 1 | 3 1 | 3 | | 0.279084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102609 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.145355 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.123815 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093515 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.124836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.190719
|
||
|
||
Printed all double excitations greater than 0.060217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9166 %
|
||
|
||
Double Excitation Contribution : 8.0834 %
|
||
|
||
||T1||/||T2|| : 3.3721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.845148 |
|
||
| 1 1 | 3 1 | 3 | | 0.433354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081260 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118689 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.075437 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090938 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.105209 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.109073 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.059177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.191746
|
||
|
||
Printed all double excitations greater than 0.056863
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.139036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139036 3.783358
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.881555901283540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9347 %
|
||
|
||
Double Excitation Contribution : 9.0653 %
|
||
|
||
||T1||/||T2|| : 3.1672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.878784 |
|
||
| 1 1 | 2 1 | 2 | | -0.208664 |
|
||
| 1 1 | 3 1 | 3 | | 0.279084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102609 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.145355 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.123815 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093515 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.124836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.190719
|
||
|
||
Printed all double excitations greater than 0.060217
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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= 0.255348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1260003719 3.4286445299
|
||
2 0.2153471737 5.8598946823
|
||
3 0.2553475791 6.9483610833
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.894591376190035
|
||
@@ 1 2 -7.805244574367507
|
||
@@ 1 3 -7.765244168925745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2789 %
|
||
|
||
||T1||/||T2|| : 8.7861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.868469 |
|
||
| 1 1 | 2 1 | 2 | | -0.336321 |
|
||
| 1 1 | 3 1 | 3 | | 0.229286 |
|
||
| 1 1 | 4 1 | 4 | | -0.213507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040192 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043836 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038816 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.057576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198717
|
||
|
||
|
||
Printed all double excitations greater than 0.022617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5543 %
|
||
|
||
||T1||/||T2|| : 7.9584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.225680 |
|
||
| 1 1 | 2 1 | 2 | | 0.797349 |
|
||
| 1 1 | 3 1 | 3 | | 0.456356 |
|
||
| 1 1 | 6 1 | 6 | | 0.204134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060112 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026639 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034367 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031873 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047446 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.025246 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198440
|
||
|
||
|
||
Printed all double excitations greater than 0.024934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1385 %
|
||
|
||
||T1||/||T2|| : 6.7648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.400019 |
|
||
| 1 1 | 2 1 | 2 | | -0.310205 |
|
||
| 1 1 | 3 1 | 3 | | 0.798889 |
|
||
| 1 1 | 4 1 | 4 | | -0.243245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048588 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041893 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036334 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031882 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056099 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.049973 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.041617 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.197850
|
||
|
||
|
||
Printed all double excitations greater than 0.029247
|
||
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= 0.255348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126000 3.428645
|
||
2 0.215347 5.859895
|
||
3 0.255348 6.948361
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.765244168925746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2789 %
|
||
|
||
||T1||/||T2|| : 8.7861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.868469 |
|
||
| 1 1 | 2 1 | 2 | | -0.336321 |
|
||
| 1 1 | 3 1 | 3 | | 0.229286 |
|
||
| 1 1 | 4 1 | 4 | | -0.213507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040192 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043836 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038816 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.057576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198717
|
||
|
||
|
||
Printed all double excitations greater than 0.022617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5543 %
|
||
|
||
||T1||/||T2|| : 7.9584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.225680 |
|
||
| 1 1 | 2 1 | 2 | | 0.797349 |
|
||
| 1 1 | 3 1 | 3 | | 0.456356 |
|
||
| 1 1 | 6 1 | 6 | | 0.204134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060112 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026639 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034367 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031873 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047446 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.025246 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198440
|
||
|
||
|
||
Printed all double excitations greater than 0.024934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1385 %
|
||
|
||
||T1||/||T2|| : 6.7648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.400019 |
|
||
| 1 1 | 2 1 | 2 | | -0.310205 |
|
||
| 1 1 | 3 1 | 3 | | 0.798889 |
|
||
| 1 1 | 4 1 | 4 | | -0.243245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048588 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041893 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036334 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031882 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056099 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.049973 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.041617 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.197850
|
||
|
||
|
||
Printed all double excitations greater than 0.029247
|
||
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= 0.215347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126000 3.428645
|
||
2 0.215347 5.859895
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.805244574367507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2789 %
|
||
|
||
||T1||/||T2|| : 8.7861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.868469 |
|
||
| 1 1 | 2 1 | 2 | | -0.336321 |
|
||
| 1 1 | 3 1 | 3 | | 0.229286 |
|
||
| 1 1 | 4 1 | 4 | | -0.213507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040192 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043836 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038816 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.057576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198717
|
||
|
||
|
||
Printed all double excitations greater than 0.022617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5543 %
|
||
|
||
||T1||/||T2|| : 7.9584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.225680 |
|
||
| 1 1 | 2 1 | 2 | | 0.797349 |
|
||
| 1 1 | 3 1 | 3 | | 0.456356 |
|
||
| 1 1 | 6 1 | 6 | | 0.204134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060112 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026639 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034367 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.031873 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047446 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.025246 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198440
|
||
|
||
|
||
Printed all double excitations greater than 0.024934
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.126000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126000 3.428645
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.894591376190035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2789 %
|
||
|
||
||T1||/||T2|| : 8.7861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.868469 |
|
||
| 1 1 | 2 1 | 2 | | -0.336321 |
|
||
| 1 1 | 3 1 | 3 | | 0.229286 |
|
||
| 1 1 | 4 1 | 4 | | -0.213507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040192 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.043836 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038816 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.057576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198717
|
||
|
||
|
||
Printed all double excitations greater than 0.022617
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.337807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1749644387 4.7610245655
|
||
2 0.2618479636 7.1252455409
|
||
3 0.3378065776 9.1921845704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.845627309340444
|
||
@@ 2 2 -7.758743784518717
|
||
@@ 2 3 -7.682785170521282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5592 %
|
||
|
||
Double Excitation Contribution : 9.4408 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.802684 |
|
||
| 2 1 | 2 1 | 2 | | 0.482477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3093 %
|
||
|
||
Double Excitation Contribution : 8.6907 %
|
||
|
||
||T1||/||T2|| : 3.2414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.510859 |
|
||
| 2 1 | 2 1 | 2 | | 0.781833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.191112
|
||
|
||
Printed all double excitations greater than 0.058960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1666 %
|
||
|
||
Double Excitation Contribution : 8.8334 %
|
||
|
||
||T1||/||T2|| : 3.2126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.937535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.190962
|
||
|
||
Printed all double excitations greater than 0.059442
|
||
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= 0.337807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174964 4.761025
|
||
2 0.261848 7.125246
|
||
3 0.337807 9.192185
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.682785170521282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5592 %
|
||
|
||
Double Excitation Contribution : 9.4408 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.802684 |
|
||
| 2 1 | 2 1 | 2 | | 0.482477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3093 %
|
||
|
||
Double Excitation Contribution : 8.6907 %
|
||
|
||
||T1||/||T2|| : 3.2414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.510859 |
|
||
| 2 1 | 2 1 | 2 | | 0.781833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.191112
|
||
|
||
Printed all double excitations greater than 0.058960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1666 %
|
||
|
||
Double Excitation Contribution : 8.8334 %
|
||
|
||
||T1||/||T2|| : 3.2126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.937535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.190962
|
||
|
||
Printed all double excitations greater than 0.059442
|
||
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= 0.261848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174964 4.761025
|
||
2 0.261848 7.125246
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.758743784518717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5592 %
|
||
|
||
Double Excitation Contribution : 9.4408 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.802684 |
|
||
| 2 1 | 2 1 | 2 | | 0.482477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3093 %
|
||
|
||
Double Excitation Contribution : 8.6907 %
|
||
|
||
||T1||/||T2|| : 3.2414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.510859 |
|
||
| 2 1 | 2 1 | 2 | | 0.781833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.191112
|
||
|
||
Printed all double excitations greater than 0.058960
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174964 4.761025
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.845627309340444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5592 %
|
||
|
||
Double Excitation Contribution : 9.4408 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.802684 |
|
||
| 2 1 | 2 1 | 2 | | 0.482477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061452
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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= 0.317782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1603131537 4.3623428201
|
||
2 0.2553301432 6.9478866267
|
||
3 0.3177815250 8.6472751709
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.860278594343408
|
||
@@ 2 2 -7.765261604886432
|
||
@@ 2 3 -7.702810223098296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
|
||
|
||
||T1||/||T2|| : 7.5995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.760577 |
|
||
| 2 1 | 2 1 | 2 | | 0.555911 |
|
||
| 2 1 | 3 1 | 3 | | 0.267468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198291
|
||
|
||
|
||
Printed all double excitations greater than 0.026092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
|
||
|
||
||T1||/||T2|| : 6.8669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.621378 |
|
||
| 2 1 | 2 1 | 2 | | 0.710683 |
|
||
| 2 1 | 3 1 | 3 | | 0.209546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.197912
|
||
|
||
|
||
Printed all double excitations greater than 0.028821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9167 %
|
||
|
||
||T1||/||T2|| : 7.1536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.322040 |
|
||
| 2 1 | 3 1 | 3 | | 0.921745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198074
|
||
|
||
|
||
Printed all double excitations greater than 0.027689
|
||
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= 0.317782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160313 4.362343
|
||
2 0.255330 6.947887
|
||
3 0.317782 8.647275
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.702810223098296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
|
||
|
||
||T1||/||T2|| : 7.5995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.760577 |
|
||
| 2 1 | 2 1 | 2 | | 0.555911 |
|
||
| 2 1 | 3 1 | 3 | | 0.267468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198291
|
||
|
||
|
||
Printed all double excitations greater than 0.026092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
|
||
|
||
||T1||/||T2|| : 6.8669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.621378 |
|
||
| 2 1 | 2 1 | 2 | | 0.710683 |
|
||
| 2 1 | 3 1 | 3 | | 0.209546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.197912
|
||
|
||
|
||
Printed all double excitations greater than 0.028821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9167 %
|
||
|
||
||T1||/||T2|| : 7.1536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.322040 |
|
||
| 2 1 | 3 1 | 3 | | 0.921745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198074
|
||
|
||
|
||
Printed all double excitations greater than 0.027689
|
||
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= 0.255330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160313 4.362343
|
||
2 0.255330 6.947887
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.765261604886432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
|
||
|
||
||T1||/||T2|| : 7.5995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.760577 |
|
||
| 2 1 | 2 1 | 2 | | 0.555911 |
|
||
| 2 1 | 3 1 | 3 | | 0.267468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198291
|
||
|
||
|
||
Printed all double excitations greater than 0.026092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
|
||
|
||
||T1||/||T2|| : 6.8669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.621378 |
|
||
| 2 1 | 2 1 | 2 | | 0.710683 |
|
||
| 2 1 | 3 1 | 3 | | 0.209546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.197912
|
||
|
||
|
||
Printed all double excitations greater than 0.028821
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160313 4.362343
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.860278594343408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
|
||
|
||
||T1||/||T2|| : 7.5995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.760577 |
|
||
| 2 1 | 2 1 | 2 | | 0.555911 |
|
||
| 2 1 | 3 1 | 3 | | 0.267468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198291
|
||
|
||
|
||
Printed all double excitations greater than 0.026092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.337807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1749644387 4.7610245655
|
||
2 0.2618479636 7.1252455409
|
||
3 0.3378065776 9.1921845704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.845627309340445
|
||
@@ 3 2 -7.758743784518716
|
||
@@ 3 3 -7.682785170521282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5592 %
|
||
|
||
Double Excitation Contribution : 9.4408 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.802684 |
|
||
| 3 1 | 2 1 | 2 | | 0.482477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3093 %
|
||
|
||
Double Excitation Contribution : 8.6907 %
|
||
|
||
||T1||/||T2|| : 3.2414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.510859 |
|
||
| 3 1 | 2 1 | 2 | | 0.781833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.191112
|
||
|
||
Printed all double excitations greater than 0.058960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1666 %
|
||
|
||
Double Excitation Contribution : 8.8334 %
|
||
|
||
||T1||/||T2|| : 3.2126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.937535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.190962
|
||
|
||
Printed all double excitations greater than 0.059442
|
||
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= 0.337807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174964 4.761025
|
||
2 0.261848 7.125246
|
||
3 0.337807 9.192185
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.682785170521282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5592 %
|
||
|
||
Double Excitation Contribution : 9.4408 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.802684 |
|
||
| 3 1 | 2 1 | 2 | | 0.482477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3093 %
|
||
|
||
Double Excitation Contribution : 8.6907 %
|
||
|
||
||T1||/||T2|| : 3.2414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.510859 |
|
||
| 3 1 | 2 1 | 2 | | 0.781833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.191112
|
||
|
||
Printed all double excitations greater than 0.058960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1666 %
|
||
|
||
Double Excitation Contribution : 8.8334 %
|
||
|
||
||T1||/||T2|| : 3.2126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.937535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.098486 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.132240 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | -0.112123 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.117892 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.130999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.190962
|
||
|
||
Printed all double excitations greater than 0.059442
|
||
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= 0.261848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174964 4.761025
|
||
2 0.261848 7.125246
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.758743784518716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5592 %
|
||
|
||
Double Excitation Contribution : 9.4408 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.802684 |
|
||
| 3 1 | 2 1 | 2 | | 0.482477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3093 %
|
||
|
||
Double Excitation Contribution : 8.6907 %
|
||
|
||
||T1||/||T2|| : 3.2414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.510859 |
|
||
| 3 1 | 2 1 | 2 | | 0.781833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075842 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.061520 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068867 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.094682 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.106348 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.106115 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.081002 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.114575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.191112
|
||
|
||
Printed all double excitations greater than 0.058960
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174964 4.761025
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.845627309340445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5592 %
|
||
|
||
Double Excitation Contribution : 9.4408 %
|
||
|
||
||T1||/||T2|| : 3.0971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.802684 |
|
||
| 3 1 | 2 1 | 2 | | 0.482477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098970 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.116039 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.105079 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.088443 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.115852 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066321 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070518 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.074399 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.190325
|
||
|
||
Printed all double excitations greater than 0.061452
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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= 0.317782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1603131537 4.3623428201
|
||
2 0.2553301432 6.9478866267
|
||
3 0.3177815250 8.6472751709
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.860278594343408
|
||
@@ 3 2 -7.765261604886430
|
||
@@ 3 3 -7.702810223098296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
|
||
|
||
||T1||/||T2|| : 7.5995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.760577 |
|
||
| 3 1 | 2 1 | 2 | | 0.555911 |
|
||
| 3 1 | 3 1 | 3 | | 0.267468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198291
|
||
|
||
|
||
Printed all double excitations greater than 0.026092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
|
||
|
||
||T1||/||T2|| : 6.8669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.621378 |
|
||
| 3 1 | 2 1 | 2 | | 0.710683 |
|
||
| 3 1 | 3 1 | 3 | | 0.209546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.197912
|
||
|
||
|
||
Printed all double excitations greater than 0.028821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9167 %
|
||
|
||
||T1||/||T2|| : 7.1536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.322040 |
|
||
| 3 1 | 3 1 | 3 | | 0.921745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198074
|
||
|
||
|
||
Printed all double excitations greater than 0.027689
|
||
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= 0.317782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160313 4.362343
|
||
2 0.255330 6.947887
|
||
3 0.317782 8.647275
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.702810223098296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
|
||
|
||
||T1||/||T2|| : 7.5995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.760577 |
|
||
| 3 1 | 2 1 | 2 | | 0.555911 |
|
||
| 3 1 | 3 1 | 3 | | 0.267468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198291
|
||
|
||
|
||
Printed all double excitations greater than 0.026092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
|
||
|
||
||T1||/||T2|| : 6.8669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.621378 |
|
||
| 3 1 | 2 1 | 2 | | 0.710683 |
|
||
| 3 1 | 3 1 | 3 | | 0.209546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.197912
|
||
|
||
|
||
Printed all double excitations greater than 0.028821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9167 %
|
||
|
||
||T1||/||T2|| : 7.1536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.322040 |
|
||
| 3 1 | 3 1 | 3 | | 0.921745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.029434 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.052879 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.057576 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | 0.048467 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.038804 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.055751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198074
|
||
|
||
|
||
Printed all double excitations greater than 0.027689
|
||
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= 0.255330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160313 4.362343
|
||
2 0.255330 6.947887
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.765261604886430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
|
||
|
||
||T1||/||T2|| : 7.5995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.760577 |
|
||
| 3 1 | 2 1 | 2 | | 0.555911 |
|
||
| 3 1 | 3 1 | 3 | | 0.267468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198291
|
||
|
||
|
||
Printed all double excitations greater than 0.026092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0766 %
|
||
|
||
||T1||/||T2|| : 6.8669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.621378 |
|
||
| 3 1 | 2 1 | 2 | | 0.710683 |
|
||
| 3 1 | 3 1 | 3 | | 0.209546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036873 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046265 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038641 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.038115 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046343 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.039005 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.047153 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.039576 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.034781 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.045517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.197912
|
||
|
||
|
||
Printed all double excitations greater than 0.028821
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160313 4.362343
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.860278594343408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7020 %
|
||
|
||
||T1||/||T2|| : 7.5995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.760577 |
|
||
| 3 1 | 2 1 | 2 | | 0.555911 |
|
||
| 3 1 | 3 1 | 3 | | 0.267468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040201 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049201 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042568 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.038236 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.050442 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026628 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031573 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.029522 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.034263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198291
|
||
|
||
|
||
Printed all double excitations greater than 0.026092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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= 0.698461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3339747548 9.0879153691
|
||
2 0.5780729265 15.7301645030
|
||
3 0.6984607821 19.0060846976
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.686616993279798
|
||
@@ 4 2 -7.442518821623516
|
||
@@ 4 3 -7.322130965964944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8963 %
|
||
|
||
Double Excitation Contribution : 9.1037 %
|
||
|
||
||T1||/||T2|| : 3.1598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.950027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.110527 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.131526 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119326 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.101290 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.133326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.190679
|
||
|
||
Printed all double excitations greater than 0.060345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5614 %
|
||
|
||
Double Excitation Contribution : 98.4386 %
|
||
|
||
||T1||/||T2|| : 0.1259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.035898 |
|
||
| 4 1 | 3 1 | 3 | | -0.118287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.378293 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372851 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.280251 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372851 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.311983 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.247809 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.280251 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.247809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9020
|
||
|
||
Printed all single excitations greater than 0.024992
|
||
|
||
Printed all double excitations greater than 0.198432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4458 %
|
||
|
||
Double Excitation Contribution : 95.5542 %
|
||
|
||
||T1||/||T2|| : 0.2157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.068745 |
|
||
| 4 1 | 3 1 | 3 | | -0.197033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.514295 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.493753 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.289203 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.289204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8480
|
||
|
||
Printed all single excitations greater than 0.042170
|
||
|
||
Printed all double excitations greater than 0.195504
|
||
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= 0.698461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333975 9.087915
|
||
2 0.578073 15.730165
|
||
3 0.698461 19.006085
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.322130965964943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8963 %
|
||
|
||
Double Excitation Contribution : 9.1037 %
|
||
|
||
||T1||/||T2|| : 3.1598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.950027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.110527 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.131526 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119326 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.101290 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.133326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.190679
|
||
|
||
Printed all double excitations greater than 0.060345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5614 %
|
||
|
||
Double Excitation Contribution : 98.4386 %
|
||
|
||
||T1||/||T2|| : 0.1259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.035898 |
|
||
| 4 1 | 3 1 | 3 | | -0.118287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.378293 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372851 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.280251 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372851 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.311983 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.247809 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.280251 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.247809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9020
|
||
|
||
Printed all single excitations greater than 0.024992
|
||
|
||
Printed all double excitations greater than 0.198432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4458 %
|
||
|
||
Double Excitation Contribution : 95.5542 %
|
||
|
||
||T1||/||T2|| : 0.2157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.068745 |
|
||
| 4 1 | 3 1 | 3 | | -0.197033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.514295 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.493753 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.289203 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.289204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8480
|
||
|
||
Printed all single excitations greater than 0.042170
|
||
|
||
Printed all double excitations greater than 0.195504
|
||
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= 0.578073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333975 9.087915
|
||
2 0.578073 15.730165
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.442518821623516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8963 %
|
||
|
||
Double Excitation Contribution : 9.1037 %
|
||
|
||
||T1||/||T2|| : 3.1598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.950027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.110527 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.131526 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119326 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.101290 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.133326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.190679
|
||
|
||
Printed all double excitations greater than 0.060345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5614 %
|
||
|
||
Double Excitation Contribution : 98.4386 %
|
||
|
||
||T1||/||T2|| : 0.1259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.035898 |
|
||
| 4 1 | 3 1 | 3 | | -0.118287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.378293 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372851 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.280251 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372851 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.311983 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.247809 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.280251 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.247809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9020
|
||
|
||
Printed all single excitations greater than 0.024992
|
||
|
||
Printed all double excitations greater than 0.198432
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.333975
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333975 9.087915
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.686616993279799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8963 %
|
||
|
||
Double Excitation Contribution : 9.1037 %
|
||
|
||
||T1||/||T2|| : 3.1598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.950027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.110527 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.131526 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | -0.119326 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.101290 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.133326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.190679
|
||
|
||
Printed all double excitations greater than 0.060345
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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= 0.681165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3338609222 9.0848178279
|
||
2 0.5705510503 15.5254838409
|
||
3 0.6811647077 18.5354345725
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.686730825830483
|
||
@@ 4 2 -7.450040697779862
|
||
@@ 4 3 -7.339427040336869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1657 %
|
||
|
||
||T1||/||T2|| : 6.7212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.985216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.056310 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.067277 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060141 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.051986 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.068992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
|
||
Printed all double excitations greater than 0.029432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.380944 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377699 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.292362 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377699 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.325542 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.264834 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292362 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.264834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9207
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.3828 %
|
||
|
||
||T1||/||T2|| : 0.0788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.018558 |
|
||
| 4 1 | 2 1 | 2 | | 0.054220 |
|
||
| 4 1 | 3 1 | 3 | | 0.053726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.516755 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.354645 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.244049 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.516755 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.354645 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.244049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.015713
|
||
|
||
|
||
Printed all double excitations greater than 0.199382
|
||
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= 0.681165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333861 9.084818
|
||
2 0.570551 15.525484
|
||
3 0.681165 18.535435
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.339427040336869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1657 %
|
||
|
||
||T1||/||T2|| : 6.7212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.985216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.056310 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.067277 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060141 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.051986 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.068992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
|
||
Printed all double excitations greater than 0.029432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.380944 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377699 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.292362 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377699 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.325542 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.264834 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292362 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.264834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9207
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.3828 %
|
||
|
||
||T1||/||T2|| : 0.0788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.018558 |
|
||
| 4 1 | 2 1 | 2 | | 0.054220 |
|
||
| 4 1 | 3 1 | 3 | | 0.053726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.516755 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.354645 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.244049 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.516755 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.354645 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.244049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.015713
|
||
|
||
|
||
Printed all double excitations greater than 0.199382
|
||
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= 0.570551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333861 9.084818
|
||
2 0.570551 15.525484
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.450040697779862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1657 %
|
||
|
||
||T1||/||T2|| : 6.7212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.985216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.056310 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.067277 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060141 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.051986 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.068992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
|
||
Printed all double excitations greater than 0.029432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.380944 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377699 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.292362 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377699 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.325542 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.264834 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.292362 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.264834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9207
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.333861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333861 9.084818
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.686730825830483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1657 %
|
||
|
||
||T1||/||T2|| : 6.7212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.985216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.056310 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.067277 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | 0.060141 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.051986 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.068992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
|
||
Printed all double excitations greater than 0.029432
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9845965056
|
||
Total MP2 energy: -8.0123350766
|
||
Total CC2 energy: -8.0124224726
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1476846 | 4.01870 | 32413.025 | 96.00 |
|
||
| ^1A1 | 2 | 0.2434337 | 6.62417 | 53427.514 | 96.46 |
|
||
| ^1A1 | 3 | 0.2630949 | 7.15918 | 57742.665 | 95.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1289849 | 3.50986 | 28308.905 | 99.49 |
|
||
| ^3A1 | 2 | 0.2186274 | 5.94915 | 47983.171 | 99.33 |
|
||
| ^3A1 | 3 | 0.2609744 | 7.10147 | 57277.262 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1833739 | 4.98986 | 40245.927 | 95.39 |
|
||
| ^1B1 | 2 | 0.2684500 | 7.30490 | 58917.963 | 95.62 |
|
||
| ^1B1 | 3 | 0.3468382 | 9.43795 | 76122.195 | 96.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1656992 | 4.50890 | 36366.772 | 99.42 |
|
||
| ^3B1 | 2 | 0.2605682 | 7.09042 | 57188.118 | 99.01 |
|
||
| ^3B1 | 3 | 0.3239831 | 8.81603 | 71106.062 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1833739 | 4.98986 | 40245.927 | 95.39 |
|
||
| ^1B2 | 2 | 0.2684500 | 7.30490 | 58917.963 | 95.62 |
|
||
| ^1B2 | 3 | 0.3468382 | 9.43795 | 76122.195 | 96.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1656992 | 4.50890 | 36366.772 | 99.42 |
|
||
| ^3B2 | 2 | 0.2605682 | 7.09042 | 57188.118 | 99.01 |
|
||
| ^3B2 | 3 | 0.3239831 | 8.81603 | 71106.062 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3417877 | 9.30052 | 75013.725 | 95.49 |
|
||
| ^1A2 | 2 | 0.6851724 | 18.64449 | 150377.956 | 0.07 |
|
||
| ^1A2 | 3 | 0.7710143 | 20.98037 | 169218.085 | 15.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3424370 | 9.31819 | 75156.236 | 99.21 |
|
||
| ^3A2 | 2 | 0.6849267 | 18.63780 | 150324.023 | 0.00 |
|
||
| ^3A2 | 3 | 0.7727625 | 21.02794 | 169601.762 | 11.25 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8647378635
|
||
2 ^1A1 -7.7689888042
|
||
3 ^1A1 -7.7493275319
|
||
1 ^3A1 -7.8834376096
|
||
2 ^3A1 -7.7937950566
|
||
3 ^3A1 -7.7514480621
|
||
1 ^1B1 -7.8290485367
|
||
2 ^1B1 -7.7439724785
|
||
3 ^1B1 -7.6655842302
|
||
1 ^3B1 -7.8467232643
|
||
2 ^3B1 -7.7518542340
|
||
3 ^3B1 -7.6884394116
|
||
1 ^1B2 -7.8290485367
|
||
2 ^1B2 -7.7439724785
|
||
3 ^1B2 -7.6655842302
|
||
1 ^3B2 -7.8467232643
|
||
2 ^3B2 -7.7518542340
|
||
3 ^3B2 -7.6884394116
|
||
1 ^1A2 -7.6706347913
|
||
2 ^1A2 -7.3272500864
|
||
3 ^1A2 -7.2414081378
|
||
1 ^3A2 -7.6699854640
|
||
2 ^3A2 -7.3274958199
|
||
3 ^3A2 -7.2396599801
|
||
|
||
|
||
Total SCF energy: -7.9845965056
|
||
Total RSTAR energy: -8.0124224726
|
||
Total CCSD energy: -8.0205917408
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1390358 | 3.78336 | 30514.838 | 90.93 |
|
||
| ^1A1 | 2 | 0.2355486 | 6.40960 | 51696.940 | 91.92 |
|
||
| ^1A1 | 3 | 0.2572718 | 7.00072 | 56464.627 | 91.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1260004 | 3.42864 | 27653.886 | 98.72 |
|
||
| ^3A1 | 2 | 0.2153472 | 5.85989 | 47263.239 | 98.45 |
|
||
| ^3A1 | 3 | 0.2553476 | 6.94836 | 56042.314 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1749644 | 4.76102 | 38400.255 | 90.56 |
|
||
| ^1B1 | 2 | 0.2618480 | 7.12525 | 57468.984 | 91.31 |
|
||
| ^1B1 | 3 | 0.3378066 | 9.19218 | 74139.973 | 91.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1603131 | 4.36234 | 35184.669 | 98.30 |
|
||
| ^3B1 | 2 | 0.2553301 | 6.94789 | 56038.488 | 97.92 |
|
||
| ^3B1 | 3 | 0.3177815 | 8.64727 | 69744.981 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1749644 | 4.76102 | 38400.255 | 90.56 |
|
||
| ^1B2 | 2 | 0.2618480 | 7.12525 | 57468.984 | 91.31 |
|
||
| ^1B2 | 3 | 0.3378066 | 9.19218 | 74139.973 | 91.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1603131 | 4.36234 | 35184.669 | 98.30 |
|
||
| ^3B2 | 2 | 0.2553301 | 6.94789 | 56038.488 | 97.92 |
|
||
| ^3B2 | 3 | 0.3177815 | 8.64727 | 69744.981 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3339748 | 9.08792 | 73298.985 | 90.90 |
|
||
| ^1A2 | 2 | 0.5780729 | 15.73016 | 126872.340 | 1.56 |
|
||
| ^1A2 | 3 | 0.6984608 | 19.00608 | 153294.420 | 4.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3338609 | 9.08482 | 73274.001 | 97.83 |
|
||
| ^3A2 | 2 | 0.5705510 | 15.52548 | 125221.479 | 0.00 |
|
||
| ^3A2 | 3 | 0.6811647 | 18.53543 | 149498.370 | 0.62 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8815559064
|
||
2 ^1A1 -7.7850431490
|
||
3 ^1A1 -7.7633199695
|
||
1 ^3A1 -7.8945913644
|
||
2 ^3A1 -7.8052445777
|
||
3 ^3A1 -7.7652441661
|
||
1 ^1B1 -7.8456273049
|
||
2 ^1B1 -7.7587437800
|
||
3 ^1B1 -7.6827851651
|
||
1 ^3B1 -7.8602785918
|
||
2 ^3B1 -7.7652616020
|
||
3 ^3B1 -7.7028102222
|
||
1 ^1B2 -7.8456273049
|
||
2 ^1B2 -7.7587437800
|
||
3 ^1B2 -7.6827851651
|
||
1 ^3B2 -7.8602785918
|
||
2 ^3B2 -7.7652616020
|
||
3 ^3B2 -7.7028102222
|
||
1 ^1A2 -7.6866169887
|
||
2 ^1A2 -7.4425188216
|
||
3 ^1A2 -7.3221309657
|
||
1 ^3A2 -7.6867308237
|
||
2 ^3A2 -7.4500406978
|
||
3 ^3A2 -7.3394270403
|
||
|
||
|
||
Total SCF energy: -7.9845965056
|
||
Total RSTAR energy: -8.0205917408
|
||
Total CC3 energy: -8.0205917481
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1390358 | 3.78336 | 30514.841 | 90.93 |
|
||
| ^1A1 | 2 | 0.2355486 | 6.40960 | 51696.940 | 91.92 |
|
||
| ^1A1 | 3 | 0.2572718 | 7.00072 | 56464.627 | 91.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1260004 | 3.42864 | 27653.885 | 98.72 |
|
||
| ^3A1 | 2 | 0.2153472 | 5.85989 | 47263.241 | 98.45 |
|
||
| ^3A1 | 3 | 0.2553476 | 6.94836 | 56042.315 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1749644 | 4.76102 | 38400.255 | 90.56 |
|
||
| ^1B1 | 2 | 0.2618480 | 7.12525 | 57468.985 | 91.31 |
|
||
| ^1B1 | 3 | 0.3378066 | 9.19218 | 74139.973 | 91.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1603132 | 4.36234 | 35184.670 | 98.30 |
|
||
| ^3B1 | 2 | 0.2553301 | 6.94789 | 56038.489 | 97.92 |
|
||
| ^3B1 | 3 | 0.3177815 | 8.64728 | 69744.982 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1749644 | 4.76102 | 38400.255 | 90.56 |
|
||
| ^1B2 | 2 | 0.2618480 | 7.12525 | 57468.985 | 91.31 |
|
||
| ^1B2 | 3 | 0.3378066 | 9.19218 | 74139.973 | 91.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1603132 | 4.36234 | 35184.670 | 98.30 |
|
||
| ^3B2 | 2 | 0.2553301 | 6.94789 | 56038.489 | 97.92 |
|
||
| ^3B2 | 3 | 0.3177815 | 8.64728 | 69744.982 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3339748 | 9.08792 | 73298.986 | 90.90 |
|
||
| ^1A2 | 2 | 0.5780729 | 15.73016 | 126872.341 | 1.56 |
|
||
| ^1A2 | 3 | 0.6984608 | 19.00608 | 153294.421 | 4.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3338609 | 9.08482 | 73274.002 | 97.83 |
|
||
| ^3A2 | 2 | 0.5705511 | 15.52548 | 125221.480 | 0.00 |
|
||
| ^3A2 | 3 | 0.6811647 | 18.53543 | 149498.372 | 0.62 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8815559013
|
||
2 ^1A1 -7.7850431571
|
||
3 ^1A1 -7.7633199733
|
||
1 ^3A1 -7.8945913762
|
||
2 ^3A1 -7.8052445744
|
||
3 ^3A1 -7.7652441689
|
||
1 ^1B1 -7.8456273093
|
||
2 ^1B1 -7.7587437845
|
||
3 ^1B1 -7.6827851705
|
||
1 ^3B1 -7.8602785943
|
||
2 ^3B1 -7.7652616049
|
||
3 ^3B1 -7.7028102231
|
||
1 ^1B2 -7.8456273093
|
||
2 ^1B2 -7.7587437845
|
||
3 ^1B2 -7.6827851705
|
||
1 ^3B2 -7.8602785943
|
||
2 ^3B2 -7.7652616049
|
||
3 ^3B2 -7.7028102231
|
||
1 ^1A2 -7.6866169933
|
||
2 ^1A2 -7.4425188216
|
||
3 ^1A2 -7.3221309660
|
||
1 ^3A2 -7.6867308258
|
||
2 ^3A2 -7.4500406978
|
||
3 ^3A2 -7.3394270403
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 276.516 44.427
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:43 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 4 minutes 37 seconds
|
||
Total wall time used in DALTON: 44.55 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:43 2019
|
||
Host name : nazare070.cluster
|