8447 lines
355 KiB
Plaintext
8447 lines
355 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 17:24:46 2019
|
||
Host name : nazare078.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 1.000
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: CO/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 3.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 -0.12560398 Isotope 1
|
||
1 : 0.00000000 0.00000000 0.87439602 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-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 -0.1256039821
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8743960179
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 0.529177 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 0.529177
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.246772 0.000000 1.000000 0.000000
|
||
IC 0.246772 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 2047960.77 MHz ( 68.312618 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 3.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 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 0.49758407 1.26473248 4.21869344
|
||
|
||
|
||
|
||
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 0.24 seconds
|
||
Total CPU time used in HERMIT: 0.26 seconds
|
||
Total wall time used in HERMIT: 0.06 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.635787 -0.448543 -0.147613 -0.072057
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:24:47 2019
|
||
Host name : nazare078.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 4
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 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 )
|
||
@ 1 -7.14118047123 1.97D+00 -7.14D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.757804
|
||
@ MULPOP Li 0.28; H -0.28;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.26696267259 3.47D-01 -1.26D-01 2 0 0 0
|
||
Virial theorem: -V/T = 1.828172
|
||
@ MULPOP Li -0.48; H 0.48;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.27745780533 7.34D-02 -1.05D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.835057
|
||
@ MULPOP Li -0.50; H 0.50;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.27956874134 3.74D-02 -2.11D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.836116
|
||
@ MULPOP Li -0.44; H 0.44;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.28069475051 1.21D-02 -1.13D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.836036
|
||
@ MULPOP Li -0.38; H 0.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.28086637972 3.49D-03 -1.72D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.835884
|
||
@ MULPOP Li -0.36; H 0.36;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.28088290367 3.61D-04 -1.65D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.835840
|
||
@ MULPOP Li -0.36; H 0.36;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.28088298682 4.04D-05 -8.31D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.835837
|
||
@ MULPOP Li -0.36; H 0.36;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.28088298778 5.87D-06 -9.65D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.835837
|
||
@ MULPOP Li -0.36; H 0.36;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -7.28088298780 1.18D-06 -1.42D-11 2 0 0 0
|
||
Virial theorem: -V/T = 1.835837
|
||
@ MULPOP Li -0.36; H 0.36;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -7.28088298780 3.50D-07 -5.63D-13 2 0 0 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -7.280882987799 3.50D-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 -2.78453885 -0.27315553 -0.00277620 0.06101438 0.09378348
|
||
0.21089041 0.23031800 0.23230578 0.35001220 0.55919804
|
||
0.64263762 0.71508844 0.74189240 0.77736147 1.03869160
|
||
1.21352337 1.72521263 2.11915405 2.46741974 3.53333421
|
||
4.42771713 4.60197264
|
||
|
||
2 B1 0.03400522 0.11424025 0.22976442 0.34676848 0.68864299
|
||
0.75605932 0.75847947 0.88458696 1.81561303 3.46129826
|
||
4.49853985
|
||
|
||
3 B2 0.03400522 0.11424025 0.22976442 0.34676848 0.68864299
|
||
0.75605932 0.75847947 0.88458696 1.81561303 3.46129826
|
||
4.49853985
|
||
|
||
4 A2 0.23230578 0.71508844 0.77736147 3.53333421
|
||
|
||
E(LUMO) : -0.00277620 au (symmetry 1)
|
||
- E(HOMO) : -0.27315553 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.27037933 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.179 0.022
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.280882987799
|
||
@ Nuclear repulsion: 3.000000000000
|
||
@ Electronic energy: -10.280882987799
|
||
|
||
@ Final gradient norm: 0.000000350304
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:24:47 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 1.1326 0.1097 -0.1212 0.1543 -0.5254 -0.0009 0.2856
|
||
2 Li :s 0.8373 2.3086 -0.5951 0.9934 -3.6690 0.0720 1.4498
|
||
3 Li :s -0.3211 -0.4526 0.9883 5.1975 0.9909 2.8657 17.5687
|
||
4 Li :s -0.4320 -1.0509 1.3873 -1.1201 4.7830 0.3302 -1.2090
|
||
5 Li :pz 0.0695 1.8173 -0.4746 0.9170 2.9184 0.5455 -1.3817
|
||
6 Li :pz -0.0380 -0.7933 0.1697 1.5260 -1.3347 -0.5921 5.6065
|
||
7 Li :pz -0.0264 -0.7056 -0.2894 -1.9179 -1.2814 0.1396 -0.6623
|
||
8 Li :dxx -0.0256 -0.0495 0.0008 0.2334 -0.3350 0.2681 0.8239
|
||
9 Li :dyy -0.0256 -0.0495 0.0008 0.2334 -0.3350 0.2681 0.8239
|
||
10 Li :dzz -0.0244 -0.0249 -0.0066 0.2176 -0.2650 -0.0248 0.7211
|
||
11 Li :dxx -0.0171 -0.0517 -0.1405 -0.2935 -0.4777 -0.5374 -0.9644
|
||
12 Li :dyy -0.0171 -0.0517 -0.1405 -0.2935 -0.4777 -0.5374 -0.9644
|
||
13 Li :dzz -0.0184 -0.0571 -0.0504 0.0750 -0.7006 0.5853 0.3534
|
||
14 Li :fxxz -0.0011 -0.0166 0.0121 0.1183 -0.1030 0.1913 0.4296
|
||
15 Li :fyyz -0.0011 -0.0166 0.0121 0.1183 -0.1030 0.1913 0.4296
|
||
16 Li :fzzz -0.0025 -0.0146 0.0112 0.1392 -0.1148 0.1427 0.4713
|
||
17 H :s 0.4204 0.8751 -0.2919 0.1085 0.0423 0.4344 -0.9644
|
||
18 H :s -0.2380 -0.2874 -0.0012 1.0470 -1.7303 0.5108 3.8759
|
||
19 H :s -0.1388 -0.2919 -0.5674 -6.9211 2.2807 -4.4312 -22.1841
|
||
20 H :pz -0.0353 -0.0037 0.0143 -0.0022 0.0379 -0.0102 0.0124
|
||
21 H :pz 0.0143 0.0055 0.0395 -0.1965 0.3852 0.0374 -0.5919
|
||
22 H :dxx -0.0063 0.0051 0.0020 -0.0136 0.0171 0.0153 -0.0443
|
||
23 H :dyy -0.0063 0.0051 0.0020 -0.0136 0.0171 0.0153 -0.0443
|
||
24 H :dzz 0.0040 0.0054 -0.0057 -0.0046 -0.0158 0.0116 -0.0230
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s 0.0000 -1.2292 -0.7466 -0.0059 0.0000
|
||
2 Li :s 0.0000 -5.9664 -4.8526 0.0714 0.0000
|
||
3 Li :s 0.0000 5.4607 -30.1170 1.9586 0.0000
|
||
4 Li :s -0.0000 5.8521 2.8764 -0.2209 -0.0000
|
||
5 Li :pz 0.0000 5.2320 -2.7698 3.6146 -0.0000
|
||
6 Li :pz -0.0000 -3.0583 -4.0595 -0.7458 0.0000
|
||
7 Li :pz -0.0000 -2.0131 1.8724 -1.7115 0.0000
|
||
8 Li :dxx 0.1199 -0.8399 -1.8311 -0.5660 0.6489
|
||
9 Li :dyy -0.1199 -0.8399 -1.8311 -0.5660 -0.6489
|
||
10 Li :dzz -0.0000 -0.5977 -1.4509 0.5920 0.0000
|
||
11 Li :dxx -0.5805 -1.2425 1.6307 0.1718 -0.4190
|
||
12 Li :dyy 0.5805 -1.2425 1.6307 0.1718 0.4190
|
||
13 Li :dzz -0.0000 -1.5764 -0.2116 -0.5040 0.0000
|
||
14 Li :fxxz 0.0272 -0.2780 -0.9374 -0.2381 -0.2313
|
||
15 Li :fyyz -0.0272 -0.2780 -0.9374 -0.2381 0.2313
|
||
16 Li :fzzz 0.0000 -0.3099 -1.0297 -0.2448 0.0000
|
||
17 H :s -0.0000 0.1438 0.4827 0.1501 -0.0000
|
||
18 H :s 0.0000 -4.2896 -7.6704 -0.2736 0.0000
|
||
19 H :s 0.0000 5.5446 42.7290 -1.0173 -0.0000
|
||
20 H :pz 0.0000 0.1123 0.0007 0.0294 -0.0000
|
||
21 H :pz 0.0000 0.9367 1.2675 -0.0945 -0.0000
|
||
22 H :dxx -0.0074 0.0505 0.0773 -0.0523 -0.0006
|
||
23 H :dyy 0.0074 0.0505 0.0773 -0.0523 0.0006
|
||
24 H :dzz 0.0000 -0.0380 0.0319 -0.0514 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.5510 0.8979 0.8647 -3.2543 3.7409 2.9482 -0.0000
|
||
2 Li :px -0.5054 1.2019 -0.4423 3.8997 -1.8704 -1.3641 0.0000
|
||
3 Li :px 0.8689 -1.5098 -0.3320 0.4565 -1.4581 -1.1801 0.0000
|
||
4 Li :dxz 0.0293 0.0468 0.4485 0.1488 1.7355 0.4263 0.0000
|
||
5 Li :dxz -0.1050 -0.1862 -1.2152 0.0525 -0.9955 -0.1131 0.0000
|
||
6 Li :fxxx 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 -0.2041
|
||
7 Li :fxyy 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 0.6124
|
||
8 Li :fxzz 0.0159 -0.0484 0.0374 -0.1803 -0.1378 0.5720 0.0000
|
||
9 H :px 0.0048 0.0112 0.0047 -0.0073 0.0527 0.0318 0.0000
|
||
10 H :px -0.0093 -0.0433 -0.3249 -0.1335 -0.5804 -0.4848 0.0000
|
||
11 H :dxz -0.0004 0.0011 0.0205 0.0073 0.0354 0.0113 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px -5.6395 -19.0867 4.1135
|
||
2 Li :px 1.3713 9.8509 -1.6048
|
||
3 Li :px 2.6171 7.3531 -1.7337
|
||
4 Li :dxz 0.2016 -2.0516 -0.0716
|
||
5 Li :dxz -0.1033 0.6557 -0.0067
|
||
6 Li :fxxx 0.4278 0.4411 -0.1917
|
||
7 Li :fxyy 0.4278 0.4411 -0.1917
|
||
8 Li :fxzz 0.5053 0.0739 -0.2933
|
||
9 H :px 0.0025 0.0150 -0.7541
|
||
10 H :px 0.0147 3.8270 0.1841
|
||
11 H :dxz -0.0273 -0.2193 0.9905
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.5510 0.8979 0.8647 -3.2543 3.7409 2.9482 -0.0000
|
||
2 Li :py -0.5054 1.2019 -0.4423 3.8997 -1.8704 -1.3641 0.0000
|
||
3 Li :py 0.8689 -1.5098 -0.3320 0.4565 -1.4581 -1.1801 0.0000
|
||
4 Li :dyz 0.0293 0.0468 0.4485 0.1488 1.7355 0.4263 0.0000
|
||
5 Li :dyz -0.1050 -0.1862 -1.2152 0.0525 -0.9955 -0.1131 -0.0000
|
||
6 Li :fxxy 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 0.6124
|
||
7 Li :fyyy 0.0122 -0.0607 -0.0576 -0.1868 -0.0866 -0.2566 -0.2041
|
||
8 Li :fyzz 0.0159 -0.0484 0.0374 -0.1803 -0.1378 0.5720 0.0000
|
||
9 H :py 0.0048 0.0112 0.0047 -0.0073 0.0527 0.0318 0.0000
|
||
10 H :py -0.0093 -0.0433 -0.3249 -0.1335 -0.5804 -0.4848 0.0000
|
||
11 H :dyz -0.0004 0.0011 0.0205 0.0073 0.0354 0.0113 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py -5.6395 -19.0867 4.1135
|
||
2 Li :py 1.3713 9.8509 -1.6048
|
||
3 Li :py 2.6171 7.3531 -1.7337
|
||
4 Li :dyz 0.2016 -2.0516 -0.0716
|
||
5 Li :dyz -0.1033 0.6557 -0.0067
|
||
6 Li :fxxy 0.4278 0.4411 -0.1917
|
||
7 Li :fyyy 0.4278 0.4411 -0.1917
|
||
8 Li :fyzz 0.5053 0.0739 -0.2933
|
||
9 H :py 0.0025 0.0150 -0.7541
|
||
10 H :py 0.0147 3.8270 0.1841
|
||
11 H :dyz -0.0273 -0.2193 0.9905
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :dxy -0.2398 -1.2979 0.6760 -0.4422
|
||
2 Li :dxy 1.1611 0.8380 -0.3761 0.2194
|
||
3 Li :fxyz -0.0544 0.4626 0.8897 -0.1786
|
||
4 H :dxy 0.0148 0.0012 -0.0266 1.0710
|
||
|
||
Total CPU time used in SIRIUS : 0.24 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:24:47 2019
|
||
Host name : nazare078.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.7845
|
||
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 : -7.3097997272579516
|
||
Iter. 1: Coupled cluster CC2 energy : -7.3097973922426185
|
||
Iter. 2: Coupled cluster CC2 energy : -7.3098746625688094
|
||
Iter. 3: Coupled cluster CC2 energy : -7.3098796979949539
|
||
Iter. 4: Coupled cluster CC2 energy : -7.3098784799360486
|
||
Iter. 5: Coupled cluster CC2 energy : -7.3098805435290135
|
||
Iter. 6: Coupled cluster CC2 energy : -7.3098806183874689
|
||
Iter. 7: Coupled cluster CC2 energy : -7.3098805699964675
|
||
Iter. 8: Coupled cluster CC2 energy : -7.3098805737374626
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.309880573737
|
||
Final 2-norm of the CC vector function: 8.02316180D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.2808829878
|
||
|
||
Total MP2 energy: -7.3097997273
|
||
|
||
Total CC2 energy: -7.3098805737
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.0731636656 1.9908846159
|
||
2 0.2050024560 5.5784005950
|
||
3 0.2113632652 5.7514870167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.236716908098138
|
||
@@ 1 2 -7.104878117708494
|
||
@@ 1 3 -7.098517308556721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1752 %
|
||
|
||
Double Excitation Contribution : 2.8248 %
|
||
|
||
||T1||/||T2|| : 5.8652
|
||
|
||
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 | | 0.866028 |
|
||
| 1 1 | 2 1 | 2 | | -0.245446 |
|
||
| 1 1 | 3 1 | 3 | | -0.362474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083102 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078678 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.057375 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.038288 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.034756 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.034517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.197155
|
||
|
||
Printed all double excitations greater than 0.033614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1407 %
|
||
|
||
Double Excitation Contribution : 3.8593 %
|
||
|
||
||T1||/||T2|| : 4.9912
|
||
|
||
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 | | 0.411519 |
|
||
| 1 1 | 2 1 | 2 | | 0.760063 |
|
||
| 1 1 | 3 1 | 3 | | 0.394562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074246 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.067559 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.040694 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.041111 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.076259 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.056510 |
|
||
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.068868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.196103
|
||
|
||
Printed all double excitations greater than 0.039290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7636 %
|
||
|
||
Double Excitation Contribution : 5.2364 %
|
||
|
||
||T1||/||T2|| : 4.2541
|
||
|
||
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 | | -0.526996 |
|
||
| 1 1 | 3 1 | 3 | | 0.783933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079209 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.093347 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.058334 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102059 |
|
||
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | 0.054027 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.054837 |
|
||
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.067803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.194693
|
||
|
||
Printed all double excitations greater than 0.045766
|
||
|
||
--------------------------
|
||
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 0.0437921405 1.1916447615
|
||
2 0.1815191848 4.9393882793
|
||
3 0.2078939113 5.6570810955
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.266088433201220
|
||
@@ 1 2 -7.128361388929710
|
||
@@ 1 3 -7.101986662431736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.3188 %
|
||
|
||
||T1||/||T2|| : 17.6835
|
||
|
||
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 | | 0.829424 |
|
||
| 1 1 | 2 1 | 2 | | -0.367502 |
|
||
| 1 1 | 3 1 | 3 | | -0.280021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.017068 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.014615 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024635 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.018086 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.016528 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.020943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
|
||
Printed all single excitations greater than 0.199681
|
||
|
||
|
||
Printed all double excitations greater than 0.011292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8430 %
|
||
|
||
||T1||/||T2|| : 10.8454
|
||
|
||
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 | | 0.311257 |
|
||
| 1 1 | 2 1 | 2 | | 0.749399 |
|
||
| 1 1 | 3 1 | 3 | | -0.404731 |
|
||
| 1 1 | 5 1 | 5 | | -0.339752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057680 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024197 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.021602 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.021740 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021379 |
|
||
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.024110 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.020235 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.018882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0634 %
|
||
|
||
||T1||/||T2|| : 9.6455
|
||
|
||
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 | | 0.436335 |
|
||
| 1 1 | 2 1 | 2 | | 0.237286 |
|
||
| 1 1 | 3 1 | 3 | | 0.833416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046442 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.034456 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024679 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.027797 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041490 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.031746 |
|
||
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.029346 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.023187 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.020920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020624
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1314795742 3.5777412101
|
||
2 0.2206217505 6.0034232170
|
||
3 0.3075139250 8.3678795639
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.178400999506927
|
||
@@ 2 2 -7.089258823270335
|
||
@@ 2 3 -7.002366648707650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3737 %
|
||
|
||
Double Excitation Contribution : 4.6263 %
|
||
|
||
||T1||/||T2|| : 4.5404
|
||
|
||
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 | | 0.779288 |
|
||
| 2 1 | 2 1 | 2 | | 0.565031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098056 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077910 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070954 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.055256 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.044218 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.062764 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195319
|
||
|
||
Printed all double excitations greater than 0.043018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1193 %
|
||
|
||
Double Excitation Contribution : 4.8807 %
|
||
|
||
||T1||/||T2|| : 4.4146
|
||
|
||
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 | | -0.578000 |
|
||
| 2 1 | 2 1 | 2 | | 0.747216 |
|
||
| 2 1 | 4 1 | 4 | | -0.236561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084790 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079915 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.049305 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.048424 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.062402 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.046106 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.077722 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.063708 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.059280 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.050160 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.044440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.195058
|
||
|
||
Printed all double excitations greater than 0.044185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6026 %
|
||
|
||
Double Excitation Contribution : 4.3974 %
|
||
|
||
||T1||/||T2|| : 4.6627
|
||
|
||
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 | | 0.970835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.042905 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.084223 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084069 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064891 |
|
||
| 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.086427 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.057387 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.050507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.195553
|
||
|
||
Printed all double excitations greater than 0.041940
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0906467366 2.4666231780
|
||
2 0.2111021346 5.7443812934
|
||
3 0.2888739462 7.8606599381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.219233837099569
|
||
@@ 2 2 -7.098778439092610
|
||
@@ 2 3 -7.021006627544544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.3688 %
|
||
|
||
||T1||/||T2|| : 16.4369
|
||
|
||
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 | | 0.652661 |
|
||
| 2 1 | 2 1 | 2 | | 0.661695 |
|
||
| 2 1 | 3 1 | 3 | | -0.244316 |
|
||
| 2 1 | 4 1 | 4 | | -0.248736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.022631 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.021560 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.017173 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.018893 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014464 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.013334 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.013820 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.013368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199631
|
||
|
||
|
||
Printed all double excitations greater than 0.012145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2004 %
|
||
|
||
||T1||/||T2|| : 9.0724
|
||
|
||
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 | | 0.743600 |
|
||
| 2 1 | 2 1 | 2 | | -0.586565 |
|
||
| 2 1 | 4 1 | 4 | | 0.248395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049482 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044527 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033896 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.038162 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025439 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.022734 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029752 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.026297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198796
|
||
|
||
|
||
Printed all double excitations greater than 0.021912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8113 %
|
||
|
||
||T1||/||T2|| : 11.0573
|
||
|
||
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 | | 0.307199 |
|
||
| 2 1 | 3 1 | 3 | | 0.935952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.018199 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.044932 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036060 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030140 |
|
||
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.027144 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.021386 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.021375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199187
|
||
|
||
|
||
Printed all double excitations greater than 0.018014
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1314795742 3.5777412101
|
||
2 0.2206217505 6.0034232170
|
||
3 0.3075139250 8.3678795639
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.178400999506924
|
||
@@ 3 2 -7.089258823270340
|
||
@@ 3 3 -7.002366648707651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3737 %
|
||
|
||
Double Excitation Contribution : 4.6263 %
|
||
|
||
||T1||/||T2|| : 4.5404
|
||
|
||
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 | | 0.779288 |
|
||
| 3 1 | 2 1 | 2 | | 0.565031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.098056 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077910 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070954 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.055256 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.044218 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.062764 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195319
|
||
|
||
Printed all double excitations greater than 0.043018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1193 %
|
||
|
||
Double Excitation Contribution : 4.8807 %
|
||
|
||
||T1||/||T2|| : 4.4146
|
||
|
||
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 | | -0.578000 |
|
||
| 3 1 | 2 1 | 2 | | 0.747216 |
|
||
| 3 1 | 4 1 | 4 | | -0.236561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084790 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079915 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.049305 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.048424 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.062402 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.046106 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.077722 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.063708 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.059280 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.050160 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.044440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.195058
|
||
|
||
Printed all double excitations greater than 0.044185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6026 %
|
||
|
||
Double Excitation Contribution : 4.3974 %
|
||
|
||
||T1||/||T2|| : 4.6627
|
||
|
||
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 | | 0.970835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.042905 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.084223 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084069 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064891 |
|
||
| 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.086427 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.057387 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.050507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.195553
|
||
|
||
Printed all double excitations greater than 0.041940
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0906467366 2.4666231780
|
||
2 0.2111021346 5.7443812934
|
||
3 0.2888739462 7.8606599381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.219233837099567
|
||
@@ 3 2 -7.098778439092614
|
||
@@ 3 3 -7.021006627544546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.3688 %
|
||
|
||
||T1||/||T2|| : 16.4369
|
||
|
||
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 | | 0.652661 |
|
||
| 3 1 | 2 1 | 2 | | 0.661695 |
|
||
| 3 1 | 3 1 | 3 | | -0.244316 |
|
||
| 3 1 | 4 1 | 4 | | -0.248736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.022631 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.021560 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.017173 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.018893 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014464 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.013334 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.013820 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.013368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199631
|
||
|
||
|
||
Printed all double excitations greater than 0.012145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2004 %
|
||
|
||
||T1||/||T2|| : 9.0724
|
||
|
||
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 | | 0.743600 |
|
||
| 3 1 | 2 1 | 2 | | -0.586565 |
|
||
| 3 1 | 4 1 | 4 | | 0.248395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049482 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044527 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033896 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.038162 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025439 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.022734 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029752 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.026297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198796
|
||
|
||
|
||
Printed all double excitations greater than 0.021912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8113 %
|
||
|
||
||T1||/||T2|| : 11.0573
|
||
|
||
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 | | 0.307199 |
|
||
| 3 1 | 3 1 | 3 | | 0.935952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.018199 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.044932 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036060 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030140 |
|
||
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.027144 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.021386 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.021375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199187
|
||
|
||
|
||
Printed all double excitations greater than 0.018014
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2982544930 8.1159176014
|
||
2 0.6149167548 16.7327360733
|
||
3 0.6883998318 18.7323123143
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.011626080734844
|
||
@@ 4 2 -6.694963818890927
|
||
@@ 4 3 -6.621480741895295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5727 %
|
||
|
||
Double Excitation Contribution : 5.4273 %
|
||
|
||
||T1||/||T2|| : 4.1744
|
||
|
||
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 | | 0.968808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.051515 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.107675 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.090299 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.087426 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.068785 |
|
||
| 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.056271 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.051947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.194497
|
||
|
||
Printed all double excitations greater than 0.046593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1926 %
|
||
|
||
Double Excitation Contribution : 99.8074 %
|
||
|
||
||T1||/||T2|| : 0.0439
|
||
|
||
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 | | 0.042609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
Printed all single excitations greater than 0.008778
|
||
|
||
Printed all double excitations greater than 0.199807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.8581 %
|
||
|
||
Double Excitation Contribution : 74.1419 %
|
||
|
||
||T1||/||T2|| : 0.5906
|
||
|
||
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 | | 0.441032 |
|
||
| 4 1 | 3 1 | 3 | | -0.236125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.592998 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.592979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.101702
|
||
|
||
Printed all double excitations greater than 0.172211
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2983303715 8.1179823595
|
||
2 0.6143215091 16.7165386124
|
||
3 0.6935028301 18.8711719616
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.011550202268822
|
||
@@ 4 2 -6.695559064644028
|
||
@@ 4 3 -6.616377743599666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7869 %
|
||
|
||
||T1||/||T2|| : 11.2286
|
||
|
||
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 | | 0.990672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.044315 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.039481 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033058 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.033698 |
|
||
| 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.022828 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.025341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199212
|
||
|
||
|
||
Printed all double excitations greater than 0.017741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7165 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 : 18.8712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.0975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 79.9025 %
|
||
|
||
||T1||/||T2|| : 0.5015
|
||
|
||
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 | | 0.388792 |
|
||
| 4 1 | 3 1 | 3 | | -0.221471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.631464 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.631456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9988
|
||
|
||
|
||
Printed all single excitations greater than 0.089660
|
||
|
||
|
||
Printed all double excitations greater than 0.178776
|
||
|
||
|
||
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 : -7.3098805737374626
|
||
Iter. 1: Coupled cluster CCSD energy : -7.3166826340122899
|
||
Iter. 2: Coupled cluster CCSD energy : -7.3216168957056835
|
||
Iter. 3: Coupled cluster CCSD energy : -7.3217945443794559
|
||
Iter. 4: Coupled cluster CCSD energy : -7.3220447393791899
|
||
Iter. 5: Coupled cluster CCSD energy : -7.3221440013665493
|
||
Iter. 6: Coupled cluster CCSD energy : -7.3221550111076885
|
||
Iter. 7: Coupled cluster CCSD energy : -7.3221753801335447
|
||
Iter. 8: Coupled cluster CCSD energy : -7.3221794172710029
|
||
Iter. 9: Coupled cluster CCSD energy : -7.3221784421689140
|
||
Iter. 10: Coupled cluster CCSD energy : -7.3221778920498375
|
||
Iter. 11: Coupled cluster CCSD energy : -7.3221776220525996
|
||
Iter. 12: Coupled cluster CCSD energy : -7.3221777040652309
|
||
Iter. 13: Coupled cluster CCSD energy : -7.3221777668916079
|
||
Iter. 14: Coupled cluster CCSD energy : -7.3221778126118107
|
||
Iter. 15: Coupled cluster CCSD energy : -7.3221778176451302
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.322177817645
|
||
Final 2-norm of the CC vector function: 2.48046958D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.2808829878
|
||
|
||
Total RSTAR energy: -7.3098805737
|
||
|
||
Total CCSD energy: -7.3221778176
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.0661147373 1.7990735182
|
||
2 0.1984672599 5.4005688615
|
||
3 0.2017643457 5.4902871313
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.256063080358866
|
||
@@ 1 2 -7.123710557771771
|
||
@@ 1 3 -7.120413471922699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0623 %
|
||
|
||
Double Excitation Contribution : 11.9377 %
|
||
|
||
||T1||/||T2|| : 2.7160
|
||
|
||
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 | | 0.828185 |
|
||
| 1 1 | 2 1 | 2 | | -0.235993 |
|
||
| 1 1 | 3 1 | 3 | | -0.336450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.164741 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170021 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070151 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.132404 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.106727 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.091574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.187683
|
||
|
||
Printed all double excitations greater than 0.069102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5773 %
|
||
|
||
Double Excitation Contribution : 12.4227 %
|
||
|
||
||T1||/||T2|| : 2.6551
|
||
|
||
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 | | 0.255222 |
|
||
| 1 1 | 2 1 | 2 | | 0.878702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.139790 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.157042 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127156 |
|
||
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.175152 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.101143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.187166
|
||
|
||
Printed all double excitations greater than 0.070492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0131 %
|
||
|
||
Double Excitation Contribution : 13.9869 %
|
||
|
||
||T1||/||T2|| : 2.4798
|
||
|
||
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 | | 0.328460 |
|
||
| 1 1 | 3 1 | 3 | | 0.842666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096043 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.106163 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.168072 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.082531 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.135625 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.118092 |
|
||
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.124412 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.098275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.185486
|
||
|
||
Printed all double excitations greater than 0.074798
|
||
|
||
--------------------------
|
||
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 0.0475765810 1.2946246250
|
||
2 0.1764813045 4.8023005820
|
||
3 0.2010283902 5.4702607632
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.274601236645388
|
||
@@ 1 2 -7.145696513166319
|
||
@@ 1 3 -7.121149427432149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9385 %
|
||
|
||
||T1||/||T2|| : 10.2742
|
||
|
||
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 | | 0.837589 |
|
||
| 1 1 | 2 1 | 2 | | -0.350022 |
|
||
| 1 1 | 3 1 | 3 | | -0.289232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030942 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020646 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040313 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.036913 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025623 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.3525 %
|
||
|
||
||T1||/||T2|| : 5.3692
|
||
|
||
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 | | 0.256507 |
|
||
| 1 1 | 2 1 | 2 | | 0.768117 |
|
||
| 1 1 | 3 1 | 3 | | -0.384852 |
|
||
| 1 1 | 5 1 | 5 | | -0.339307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.111245 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.043519 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.059180 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044450 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043664 |
|
||
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.038089 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.041448 |
|
||
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.039357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.196619
|
||
|
||
|
||
Printed all double excitations greater than 0.036620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7170 %
|
||
|
||
||T1||/||T2|| : 5.0895
|
||
|
||
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 | | 0.428578 |
|
||
| 1 1 | 2 1 | 2 | | 0.232524 |
|
||
| 1 1 | 3 1 | 3 | | 0.823744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.068631 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.092815 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042245 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.053722 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.068069 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.058758 |
|
||
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.060774 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.047007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.196248
|
||
|
||
|
||
Printed all double excitations greater than 0.038559
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1206836975 3.2839704608
|
||
2 0.2136630398 5.8140670662
|
||
3 0.2959017427 8.0518960087
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.201494120135706
|
||
@@ 2 2 -7.108514777890078
|
||
@@ 2 3 -7.026276074956152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3167 %
|
||
|
||
Double Excitation Contribution : 15.6833 %
|
||
|
||
||T1||/||T2|| : 2.3187
|
||
|
||
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 | | 0.728641 |
|
||
| 2 1 | 2 1 | 2 | | 0.536450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.183648
|
||
|
||
Printed all double excitations greater than 0.079204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8035 %
|
||
|
||
Double Excitation Contribution : 14.1965 %
|
||
|
||
||T1||/||T2|| : 2.4585
|
||
|
||
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 | | -0.557388 |
|
||
| 2 1 | 2 1 | 2 | | 0.705276 |
|
||
| 2 1 | 4 1 | 4 | | -0.218151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.185260
|
||
|
||
Printed all double excitations greater than 0.075356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3308 %
|
||
|
||
Double Excitation Contribution : 15.6692 %
|
||
|
||
||T1||/||T2|| : 2.3199
|
||
|
||
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 | | 0.904955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 |
|
||
| 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.183664
|
||
|
||
Printed all double excitations greater than 0.079169
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0910582062 2.4778198344
|
||
2 0.2045335341 5.5656405804
|
||
3 0.2804329226 7.6309680010
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.231119611442972
|
||
@@ 2 2 -7.117644283540086
|
||
@@ 2 3 -7.041744895080800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
|
||
|
||
||T1||/||T2|| : 6.9845
|
||
|
||
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 | | 0.665902 |
|
||
| 2 1 | 2 1 | 2 | | 0.647385 |
|
||
| 2 1 | 3 1 | 3 | | -0.233156 |
|
||
| 2 1 | 4 1 | 4 | | -0.231512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
|
||
|
||
||T1||/||T2|| : 5.0544
|
||
|
||
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 | | 0.701664 |
|
||
| 2 1 | 2 1 | 2 | | -0.613137 |
|
||
| 2 1 | 4 1 | 4 | | 0.255370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.196197
|
||
|
||
|
||
Printed all double excitations greater than 0.038817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.8459 %
|
||
|
||
||T1||/||T2|| : 5.0002
|
||
|
||
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 | | 0.279942 |
|
||
| 2 1 | 3 1 | 3 | | 0.928201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 |
|
||
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.196116
|
||
|
||
|
||
Printed all double excitations greater than 0.039222
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1206836975 3.2839704608
|
||
2 0.2136630398 5.8140670662
|
||
3 0.2959017427 8.0518960087
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.201494120135706
|
||
@@ 3 2 -7.108514777890074
|
||
@@ 3 3 -7.026276074956153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3167 %
|
||
|
||
Double Excitation Contribution : 15.6833 %
|
||
|
||
||T1||/||T2|| : 2.3187
|
||
|
||
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 | | 0.728641 |
|
||
| 3 1 | 2 1 | 2 | | 0.536450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.183648
|
||
|
||
Printed all double excitations greater than 0.079204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8035 %
|
||
|
||
Double Excitation Contribution : 14.1965 %
|
||
|
||
||T1||/||T2|| : 2.4585
|
||
|
||
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 | | -0.557388 |
|
||
| 3 1 | 2 1 | 2 | | 0.705276 |
|
||
| 3 1 | 4 1 | 4 | | -0.218151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.185260
|
||
|
||
Printed all double excitations greater than 0.075356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3308 %
|
||
|
||
Double Excitation Contribution : 15.6692 %
|
||
|
||
||T1||/||T2|| : 2.3199
|
||
|
||
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 | | 0.904955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 |
|
||
| 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.183664
|
||
|
||
Printed all double excitations greater than 0.079169
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0910582062 2.4778198344
|
||
2 0.2045335341 5.5656405804
|
||
3 0.2804329226 7.6309680010
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.231119611442974
|
||
@@ 3 2 -7.117644283540082
|
||
@@ 3 3 -7.041744895080799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
|
||
|
||
||T1||/||T2|| : 6.9845
|
||
|
||
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 | | 0.665902 |
|
||
| 3 1 | 2 1 | 2 | | 0.647385 |
|
||
| 3 1 | 3 1 | 3 | | -0.233156 |
|
||
| 3 1 | 4 1 | 4 | | -0.231512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
|
||
|
||
||T1||/||T2|| : 5.0544
|
||
|
||
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 | | 0.701664 |
|
||
| 3 1 | 2 1 | 2 | | -0.613137 |
|
||
| 3 1 | 4 1 | 4 | | 0.255370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.196197
|
||
|
||
|
||
Printed all double excitations greater than 0.038817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.8459 %
|
||
|
||
||T1||/||T2|| : 5.0002
|
||
|
||
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 | | 0.279942 |
|
||
| 3 1 | 3 1 | 3 | | 0.928201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 |
|
||
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.196116
|
||
|
||
|
||
Printed all double excitations greater than 0.039222
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2835473728 7.7157165038
|
||
2 0.3661568206 9.9636339272
|
||
3 0.5012756929 13.6404054741
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.038630444814995
|
||
@@ 4 2 -6.956020997017488
|
||
@@ 4 3 -6.820902124763301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.9551 %
|
||
|
||
Double Excitation Contribution : 20.0449 %
|
||
|
||
||T1||/||T2|| : 1.9972
|
||
|
||
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 | | 0.888251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109361 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.109361 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.133629 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.182944 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.147640 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.120117 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.135767 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.099828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.178835
|
||
|
||
Printed all double excitations greater than 0.089543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1775 %
|
||
|
||
Double Excitation Contribution : 93.8225 %
|
||
|
||
||T1||/||T2|| : 0.2566
|
||
|
||
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 | | 0.230326 |
|
||
| 4 1 | 2 1 | 2 | | 0.056499 |
|
||
| 4 1 | 3 1 | 3 | | -0.073779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.305926 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370226 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370225 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.403642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.7696
|
||
|
||
Printed all single excitations greater than 0.049709
|
||
|
||
Printed all double excitations greater than 0.193724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1014 %
|
||
|
||
Double Excitation Contribution : 98.8986 %
|
||
|
||
||T1||/||T2|| : 0.1055
|
||
|
||
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 | | 0.029055 |
|
||
| 4 1 | 2 1 | 2 | | 0.070813 |
|
||
| 4 1 | 3 1 | 3 | | -0.071520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.486417 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.203464 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.203490 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.522195 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | -0.266840 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | -0.266839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8634
|
||
|
||
Printed all single excitations greater than 0.020989
|
||
|
||
Printed all double excitations greater than 0.198896
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2883184037 7.8455428570
|
||
2 0.3495949628 9.5129628494
|
||
3 0.4826854646 13.1345396306
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.033859413978472
|
||
@@ 4 2 -6.972582854891352
|
||
@@ 4 3 -6.839492353014207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7685 %
|
||
|
||
||T1||/||T2|| : 5.0533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.976159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.108439 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.085628 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070233 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.077766 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.059193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.196195
|
||
|
||
|
||
Printed all double excitations greater than 0.038825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5130 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 | -0.313332 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.388162 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201955 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.388162 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443557 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.212499 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.212499 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8764
|
||
|
||
|
||
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 : 13.1345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.6162 %
|
||
|
||
||T1||/||T2|| : 0.0621
|
||
|
||
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 | | -0.027782 |
|
||
| 4 1 | 2 1 | 2 | | 0.048753 |
|
||
| 4 1 | 3 1 | 3 | | -0.026103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.520946 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.209993 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370413 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.520946 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.209993 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.012391
|
||
|
||
|
||
Printed all double excitations greater than 0.199616
|
||
|
||
|
||
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 : -7.3221778176451302
|
||
Iter. 1: Coupled cluster CC3 energy : -7.3221778212357709
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.322177821236
|
||
Final 2-norm of the CC vector function: 8.39183154D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.2808829878
|
||
|
||
Total RSTAR energy: -7.3221778176
|
||
|
||
Total CC3 energy: -7.3221778212
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.201764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0661147407 1.7990736115
|
||
2 0.1984672630 5.4005689464
|
||
3 0.2017643489 5.4902872179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.256063080522805
|
||
@@ 1 2 -7.123710558243042
|
||
@@ 1 3 -7.120413472332299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0623 %
|
||
|
||
Double Excitation Contribution : 11.9377 %
|
||
|
||
||T1||/||T2|| : 2.7160
|
||
|
||
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 | | 0.828185 |
|
||
| 1 1 | 2 1 | 2 | | -0.235993 |
|
||
| 1 1 | 3 1 | 3 | | -0.336450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.164741 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170021 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070151 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.132404 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.106727 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.091574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.187683
|
||
|
||
Printed all double excitations greater than 0.069102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5773 %
|
||
|
||
Double Excitation Contribution : 12.4227 %
|
||
|
||
||T1||/||T2|| : 2.6551
|
||
|
||
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 | | 0.255222 |
|
||
| 1 1 | 2 1 | 2 | | 0.878702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.139790 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.157042 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127156 |
|
||
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.175152 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.101143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.187166
|
||
|
||
Printed all double excitations greater than 0.070492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0131 %
|
||
|
||
Double Excitation Contribution : 13.9869 %
|
||
|
||
||T1||/||T2|| : 2.4798
|
||
|
||
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 | | 0.328460 |
|
||
| 1 1 | 3 1 | 3 | | 0.842666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096043 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.106163 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.168072 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.082531 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.135625 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.118092 |
|
||
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.124412 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.098275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.185486
|
||
|
||
Printed all double excitations greater than 0.074798
|
||
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= 0.201764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.066115 1.799074
|
||
2 0.198467 5.400569
|
||
3 0.201764 5.490287
|
||
|
||
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 -7.120413472332305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0623 %
|
||
|
||
Double Excitation Contribution : 11.9377 %
|
||
|
||
||T1||/||T2|| : 2.7160
|
||
|
||
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 | | 0.828185 |
|
||
| 1 1 | 2 1 | 2 | | -0.235993 |
|
||
| 1 1 | 3 1 | 3 | | -0.336450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.164741 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170021 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070151 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.132404 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.106727 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.091574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.187683
|
||
|
||
Printed all double excitations greater than 0.069102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5773 %
|
||
|
||
Double Excitation Contribution : 12.4227 %
|
||
|
||
||T1||/||T2|| : 2.6551
|
||
|
||
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 | | 0.255222 |
|
||
| 1 1 | 2 1 | 2 | | 0.878702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.139790 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.157042 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127156 |
|
||
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.175152 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.101143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.187166
|
||
|
||
Printed all double excitations greater than 0.070492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0131 %
|
||
|
||
Double Excitation Contribution : 13.9869 %
|
||
|
||
||T1||/||T2|| : 2.4798
|
||
|
||
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 | | 0.328460 |
|
||
| 1 1 | 3 1 | 3 | | 0.842666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096043 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.106163 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.168072 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.082531 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.135625 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.118092 |
|
||
| 1 1 1 1 | 5 3 1 1 | 5 3 | 13 | -0.124412 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.098275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.185486
|
||
|
||
Printed all double excitations greater than 0.074798
|
||
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= 0.198467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.066115 1.799074
|
||
2 0.198467 5.400569
|
||
|
||
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 -7.123710558243053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0623 %
|
||
|
||
Double Excitation Contribution : 11.9377 %
|
||
|
||
||T1||/||T2|| : 2.7160
|
||
|
||
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 | | 0.828185 |
|
||
| 1 1 | 2 1 | 2 | | -0.235993 |
|
||
| 1 1 | 3 1 | 3 | | -0.336450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.164741 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170021 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070151 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.132404 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.106727 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.091574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.187683
|
||
|
||
Printed all double excitations greater than 0.069102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5773 %
|
||
|
||
Double Excitation Contribution : 12.4227 %
|
||
|
||
||T1||/||T2|| : 2.6551
|
||
|
||
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 | | 0.255222 |
|
||
| 1 1 | 2 1 | 2 | | 0.878702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.139790 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.157042 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.127156 |
|
||
| 1 1 1 1 | 5 2 1 1 | 5 2 | 12 | -0.175152 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.101143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.187166
|
||
|
||
Printed all double excitations greater than 0.070492
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.066115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.066115 1.799074
|
||
|
||
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 -7.256063080522770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0623 %
|
||
|
||
Double Excitation Contribution : 11.9377 %
|
||
|
||
||T1||/||T2|| : 2.7160
|
||
|
||
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 | | 0.828185 |
|
||
| 1 1 | 2 1 | 2 | | -0.235993 |
|
||
| 1 1 | 3 1 | 3 | | -0.336450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.164741 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170021 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070151 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.132404 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | 11 | -0.106727 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.091574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.187683
|
||
|
||
Printed all double excitations greater than 0.069102
|
||
|
||
--------------------------
|
||
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= 0.201028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0475765847 1.2946247252
|
||
2 0.1764813086 4.8023006939
|
||
3 0.2010283943 5.4702608757
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.274601236553330
|
||
@@ 1 2 -7.145696512645030
|
||
@@ 1 3 -7.121149426887691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9385 %
|
||
|
||
||T1||/||T2|| : 10.2742
|
||
|
||
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 | | 0.837589 |
|
||
| 1 1 | 2 1 | 2 | | -0.350022 |
|
||
| 1 1 | 3 1 | 3 | | -0.289232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030942 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020646 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040313 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.036913 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025623 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.3525 %
|
||
|
||
||T1||/||T2|| : 5.3692
|
||
|
||
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 | | 0.256507 |
|
||
| 1 1 | 2 1 | 2 | | 0.768117 |
|
||
| 1 1 | 3 1 | 3 | | -0.384852 |
|
||
| 1 1 | 5 1 | 5 | | -0.339307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.111245 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.043519 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.059180 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044450 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043664 |
|
||
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.038089 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.041448 |
|
||
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.039357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.196619
|
||
|
||
|
||
Printed all double excitations greater than 0.036620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7170 %
|
||
|
||
||T1||/||T2|| : 5.0895
|
||
|
||
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 | | 0.428578 |
|
||
| 1 1 | 2 1 | 2 | | 0.232524 |
|
||
| 1 1 | 3 1 | 3 | | 0.823744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.068631 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.092815 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042245 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.053722 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.068069 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.058758 |
|
||
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.060774 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.047007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.196248
|
||
|
||
|
||
Printed all double excitations greater than 0.038559
|
||
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= 0.201028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.047577 1.294625
|
||
2 0.176481 4.802301
|
||
3 0.201028 5.470261
|
||
|
||
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 -7.121149426887688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9385 %
|
||
|
||
||T1||/||T2|| : 10.2742
|
||
|
||
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 | | 0.837589 |
|
||
| 1 1 | 2 1 | 2 | | -0.350022 |
|
||
| 1 1 | 3 1 | 3 | | -0.289232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030942 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020646 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040313 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.036913 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025623 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.3525 %
|
||
|
||
||T1||/||T2|| : 5.3692
|
||
|
||
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 | | 0.256507 |
|
||
| 1 1 | 2 1 | 2 | | 0.768117 |
|
||
| 1 1 | 3 1 | 3 | | -0.384852 |
|
||
| 1 1 | 5 1 | 5 | | -0.339307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.111245 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.043519 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.059180 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044450 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043664 |
|
||
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.038089 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.041448 |
|
||
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.039357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.196619
|
||
|
||
|
||
Printed all double excitations greater than 0.036620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7170 %
|
||
|
||
||T1||/||T2|| : 5.0895
|
||
|
||
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 | | 0.428578 |
|
||
| 1 1 | 2 1 | 2 | | 0.232524 |
|
||
| 1 1 | 3 1 | 3 | | 0.823744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.068631 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.092815 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042245 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.053722 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.068069 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.058758 |
|
||
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | -0.060774 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.047007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.196248
|
||
|
||
|
||
Printed all double excitations greater than 0.038559
|
||
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= 0.176481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.047577 1.294625
|
||
2 0.176481 4.802301
|
||
|
||
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 -7.145696512645028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9385 %
|
||
|
||
||T1||/||T2|| : 10.2742
|
||
|
||
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 | | 0.837589 |
|
||
| 1 1 | 2 1 | 2 | | -0.350022 |
|
||
| 1 1 | 3 1 | 3 | | -0.289232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030942 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020646 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040313 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.036913 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025623 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.3525 %
|
||
|
||
||T1||/||T2|| : 5.3692
|
||
|
||
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 | | 0.256507 |
|
||
| 1 1 | 2 1 | 2 | | 0.768117 |
|
||
| 1 1 | 3 1 | 3 | | -0.384852 |
|
||
| 1 1 | 5 1 | 5 | | -0.339307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.111245 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.043519 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.059180 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044450 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043664 |
|
||
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | -0.038089 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.041448 |
|
||
| 1 1 1 1 | 5 3 1 1 | 5 3 | (-) 13 | 0.039357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.196619
|
||
|
||
|
||
Printed all double excitations greater than 0.036620
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.047577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.047577 1.294625
|
||
|
||
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 -7.274601236553331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9385 %
|
||
|
||
||T1||/||T2|| : 10.2742
|
||
|
||
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 | | 0.837589 |
|
||
| 1 1 | 2 1 | 2 | | -0.350022 |
|
||
| 1 1 | 3 1 | 3 | | -0.289232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.030942 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.020646 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040313 |
|
||
| 1 1 1 1 | 5 1 1 1 | 5 1 | (-) 11 | -0.036913 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025623 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019375
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.295902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1206837010 3.2839705547
|
||
2 0.2136630432 5.8140671588
|
||
3 0.2959017460 8.0518960984
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.201494120276294
|
||
@@ 2 2 -7.108514778080798
|
||
@@ 2 3 -7.026276075250549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3167 %
|
||
|
||
Double Excitation Contribution : 15.6833 %
|
||
|
||
||T1||/||T2|| : 2.3187
|
||
|
||
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 | | 0.728641 |
|
||
| 2 1 | 2 1 | 2 | | 0.536450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.183648
|
||
|
||
Printed all double excitations greater than 0.079204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8035 %
|
||
|
||
Double Excitation Contribution : 14.1965 %
|
||
|
||
||T1||/||T2|| : 2.4585
|
||
|
||
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 | | -0.557388 |
|
||
| 2 1 | 2 1 | 2 | | 0.705276 |
|
||
| 2 1 | 4 1 | 4 | | -0.218151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.185260
|
||
|
||
Printed all double excitations greater than 0.075356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3308 %
|
||
|
||
Double Excitation Contribution : 15.6692 %
|
||
|
||
||T1||/||T2|| : 2.3199
|
||
|
||
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 | | 0.904955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 |
|
||
| 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.183664
|
||
|
||
Printed all double excitations greater than 0.079169
|
||
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= 0.295902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120684 3.283971
|
||
2 0.213663 5.814067
|
||
3 0.295902 8.051896
|
||
|
||
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 -7.026276075250549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3167 %
|
||
|
||
Double Excitation Contribution : 15.6833 %
|
||
|
||
||T1||/||T2|| : 2.3187
|
||
|
||
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 | | 0.728641 |
|
||
| 2 1 | 2 1 | 2 | | 0.536450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.183648
|
||
|
||
Printed all double excitations greater than 0.079204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8035 %
|
||
|
||
Double Excitation Contribution : 14.1965 %
|
||
|
||
||T1||/||T2|| : 2.4585
|
||
|
||
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 | | -0.557388 |
|
||
| 2 1 | 2 1 | 2 | | 0.705276 |
|
||
| 2 1 | 4 1 | 4 | | -0.218151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.185260
|
||
|
||
Printed all double excitations greater than 0.075356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3308 %
|
||
|
||
Double Excitation Contribution : 15.6692 %
|
||
|
||
||T1||/||T2|| : 2.3199
|
||
|
||
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 | | 0.904955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 |
|
||
| 2 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.183664
|
||
|
||
Printed all double excitations greater than 0.079169
|
||
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= 0.213663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120684 3.283971
|
||
2 0.213663 5.814067
|
||
|
||
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 -7.108514778080798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3167 %
|
||
|
||
Double Excitation Contribution : 15.6833 %
|
||
|
||
||T1||/||T2|| : 2.3187
|
||
|
||
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 | | 0.728641 |
|
||
| 2 1 | 2 1 | 2 | | 0.536450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.183648
|
||
|
||
Printed all double excitations greater than 0.079204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8035 %
|
||
|
||
Double Excitation Contribution : 14.1965 %
|
||
|
||
||T1||/||T2|| : 2.4585
|
||
|
||
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 | | -0.557388 |
|
||
| 2 1 | 2 1 | 2 | | 0.705276 |
|
||
| 2 1 | 4 1 | 4 | | -0.218151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.185260
|
||
|
||
Printed all double excitations greater than 0.075356
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120684 3.283971
|
||
|
||
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 -7.201494120276294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3167 %
|
||
|
||
Double Excitation Contribution : 15.6833 %
|
||
|
||
||T1||/||T2|| : 2.3187
|
||
|
||
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 | | 0.728641 |
|
||
| 2 1 | 2 1 | 2 | | 0.536450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.183648
|
||
|
||
Printed all double excitations greater than 0.079204
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.280433
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0910582099 2.4778199340
|
||
2 0.2045335379 5.5656406844
|
||
3 0.2804329265 7.6309681088
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.231119611374055
|
||
@@ 2 2 -7.117644283308397
|
||
@@ 2 3 -7.041744894710580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
|
||
|
||
||T1||/||T2|| : 6.9845
|
||
|
||
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 | | 0.665902 |
|
||
| 2 1 | 2 1 | 2 | | 0.647385 |
|
||
| 2 1 | 3 1 | 3 | | -0.233156 |
|
||
| 2 1 | 4 1 | 4 | | -0.231512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
|
||
|
||
||T1||/||T2|| : 5.0544
|
||
|
||
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 | | 0.701664 |
|
||
| 2 1 | 2 1 | 2 | | -0.613137 |
|
||
| 2 1 | 4 1 | 4 | | 0.255370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.196197
|
||
|
||
|
||
Printed all double excitations greater than 0.038817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.8459 %
|
||
|
||
||T1||/||T2|| : 5.0002
|
||
|
||
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 | | 0.279942 |
|
||
| 2 1 | 3 1 | 3 | | 0.928201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 |
|
||
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.196116
|
||
|
||
|
||
Printed all double excitations greater than 0.039222
|
||
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= 0.280433
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091058 2.477820
|
||
2 0.204534 5.565641
|
||
3 0.280433 7.630968
|
||
|
||
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 -7.041744894710580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
|
||
|
||
||T1||/||T2|| : 6.9845
|
||
|
||
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 | | 0.665902 |
|
||
| 2 1 | 2 1 | 2 | | 0.647385 |
|
||
| 2 1 | 3 1 | 3 | | -0.233156 |
|
||
| 2 1 | 4 1 | 4 | | -0.231512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
|
||
|
||
||T1||/||T2|| : 5.0544
|
||
|
||
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 | | 0.701664 |
|
||
| 2 1 | 2 1 | 2 | | -0.613137 |
|
||
| 2 1 | 4 1 | 4 | | 0.255370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.196197
|
||
|
||
|
||
Printed all double excitations greater than 0.038817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.8459 %
|
||
|
||
||T1||/||T2|| : 5.0002
|
||
|
||
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 | | 0.279942 |
|
||
| 2 1 | 3 1 | 3 | | 0.928201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 |
|
||
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.196116
|
||
|
||
|
||
Printed all double excitations greater than 0.039222
|
||
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= 0.204534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091058 2.477820
|
||
2 0.204534 5.565641
|
||
|
||
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 -7.117644283308397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
|
||
|
||
||T1||/||T2|| : 6.9845
|
||
|
||
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 | | 0.665902 |
|
||
| 2 1 | 2 1 | 2 | | 0.647385 |
|
||
| 2 1 | 3 1 | 3 | | -0.233156 |
|
||
| 2 1 | 4 1 | 4 | | -0.231512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
|
||
|
||
||T1||/||T2|| : 5.0544
|
||
|
||
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 | | 0.701664 |
|
||
| 2 1 | 2 1 | 2 | | -0.613137 |
|
||
| 2 1 | 4 1 | 4 | | 0.255370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.196197
|
||
|
||
|
||
Printed all double excitations greater than 0.038817
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.091058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091058 2.477820
|
||
|
||
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 -7.231119611374056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
|
||
|
||
||T1||/||T2|| : 6.9845
|
||
|
||
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 | | 0.665902 |
|
||
| 2 1 | 2 1 | 2 | | 0.647385 |
|
||
| 2 1 | 3 1 | 3 | | -0.233156 |
|
||
| 2 1 | 4 1 | 4 | | -0.231512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
|
||
| 2 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028346
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.295902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1206837010 3.2839705547
|
||
2 0.2136630432 5.8140671588
|
||
3 0.2959017460 8.0518960984
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.201494120276293
|
||
@@ 3 2 -7.108514778080798
|
||
@@ 3 3 -7.026276075250550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3167 %
|
||
|
||
Double Excitation Contribution : 15.6833 %
|
||
|
||
||T1||/||T2|| : 2.3187
|
||
|
||
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 | | 0.728641 |
|
||
| 3 1 | 2 1 | 2 | | 0.536450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.183648
|
||
|
||
Printed all double excitations greater than 0.079204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8035 %
|
||
|
||
Double Excitation Contribution : 14.1965 %
|
||
|
||
||T1||/||T2|| : 2.4585
|
||
|
||
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 | | -0.557388 |
|
||
| 3 1 | 2 1 | 2 | | 0.705276 |
|
||
| 3 1 | 4 1 | 4 | | -0.218151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.185260
|
||
|
||
Printed all double excitations greater than 0.075356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3308 %
|
||
|
||
Double Excitation Contribution : 15.6692 %
|
||
|
||
||T1||/||T2|| : 2.3199
|
||
|
||
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 | | 0.904955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 |
|
||
| 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.183664
|
||
|
||
Printed all double excitations greater than 0.079169
|
||
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= 0.295902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120684 3.283971
|
||
2 0.213663 5.814067
|
||
3 0.295902 8.051896
|
||
|
||
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 -7.026276075250551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3167 %
|
||
|
||
Double Excitation Contribution : 15.6833 %
|
||
|
||
||T1||/||T2|| : 2.3187
|
||
|
||
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 | | 0.728641 |
|
||
| 3 1 | 2 1 | 2 | | 0.536450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.183648
|
||
|
||
Printed all double excitations greater than 0.079204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8035 %
|
||
|
||
Double Excitation Contribution : 14.1965 %
|
||
|
||
||T1||/||T2|| : 2.4585
|
||
|
||
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 | | -0.557388 |
|
||
| 3 1 | 2 1 | 2 | | 0.705276 |
|
||
| 3 1 | 4 1 | 4 | | -0.218151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.185260
|
||
|
||
Printed all double excitations greater than 0.075356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3308 %
|
||
|
||
Double Excitation Contribution : 15.6692 %
|
||
|
||
||T1||/||T2|| : 2.3199
|
||
|
||
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 | | 0.904955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.208132 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.175499 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.134648 |
|
||
| 3 1 1 1 | 5 5 1 1 | 5 5 | 49 | -0.175147 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.115889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.183664
|
||
|
||
Printed all double excitations greater than 0.079169
|
||
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= 0.213663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120684 3.283971
|
||
2 0.213663 5.814067
|
||
|
||
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 -7.108514778080798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3167 %
|
||
|
||
Double Excitation Contribution : 15.6833 %
|
||
|
||
||T1||/||T2|| : 2.3187
|
||
|
||
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 | | 0.728641 |
|
||
| 3 1 | 2 1 | 2 | | 0.536450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.183648
|
||
|
||
Printed all double excitations greater than 0.079204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8035 %
|
||
|
||
Double Excitation Contribution : 14.1965 %
|
||
|
||
||T1||/||T2|| : 2.4585
|
||
|
||
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 | | -0.557388 |
|
||
| 3 1 | 2 1 | 2 | | 0.705276 |
|
||
| 3 1 | 4 1 | 4 | | -0.218151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.125116 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110717 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081581 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | 0.111033 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.164750 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.116710 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.107546 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 27 | -0.098506 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.086833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.185260
|
||
|
||
Printed all double excitations greater than 0.075356
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120684 3.283971
|
||
|
||
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 -7.201494120276293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3167 %
|
||
|
||
Double Excitation Contribution : 15.6833 %
|
||
|
||
||T1||/||T2|| : 2.3187
|
||
|
||
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 | | 0.728641 |
|
||
| 3 1 | 2 1 | 2 | | 0.536450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.179997 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.136101 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116775 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | 5 | -0.116479 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.093015 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.141458 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.098908 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.091222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.183648
|
||
|
||
Printed all double excitations greater than 0.079204
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.280433
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0910582099 2.4778199340
|
||
2 0.2045335379 5.5656406844
|
||
3 0.2804329265 7.6309681088
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.231119611374056
|
||
@@ 3 2 -7.117644283308398
|
||
@@ 3 3 -7.041744894710581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
|
||
|
||
||T1||/||T2|| : 6.9845
|
||
|
||
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 | | 0.665902 |
|
||
| 3 1 | 2 1 | 2 | | 0.647385 |
|
||
| 3 1 | 3 1 | 3 | | -0.233156 |
|
||
| 3 1 | 4 1 | 4 | | -0.231512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
|
||
|
||
||T1||/||T2|| : 5.0544
|
||
|
||
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 | | 0.701664 |
|
||
| 3 1 | 2 1 | 2 | | -0.613137 |
|
||
| 3 1 | 4 1 | 4 | | 0.255370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.196197
|
||
|
||
|
||
Printed all double excitations greater than 0.038817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.8459 %
|
||
|
||
||T1||/||T2|| : 5.0002
|
||
|
||
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 | | 0.279942 |
|
||
| 3 1 | 3 1 | 3 | | 0.928201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 |
|
||
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.196116
|
||
|
||
|
||
Printed all double excitations greater than 0.039222
|
||
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= 0.280433
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091058 2.477820
|
||
2 0.204534 5.565641
|
||
3 0.280433 7.630968
|
||
|
||
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 -7.041744894710581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
|
||
|
||
||T1||/||T2|| : 6.9845
|
||
|
||
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 | | 0.665902 |
|
||
| 3 1 | 2 1 | 2 | | 0.647385 |
|
||
| 3 1 | 3 1 | 3 | | -0.233156 |
|
||
| 3 1 | 4 1 | 4 | | -0.231512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
|
||
|
||
||T1||/||T2|| : 5.0544
|
||
|
||
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 | | 0.701664 |
|
||
| 3 1 | 2 1 | 2 | | -0.613137 |
|
||
| 3 1 | 4 1 | 4 | | 0.255370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.196197
|
||
|
||
|
||
Printed all double excitations greater than 0.038817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.8459 %
|
||
|
||
||T1||/||T2|| : 5.0002
|
||
|
||
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 | | 0.279942 |
|
||
| 3 1 | 3 1 | 3 | | 0.928201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.116101 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.081152 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.063955 |
|
||
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 49 | 0.067614 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.196116
|
||
|
||
|
||
Printed all double excitations greater than 0.039222
|
||
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= 0.204534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091058 2.477820
|
||
2 0.204534 5.565641
|
||
|
||
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 -7.117644283308399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
|
||
|
||
||T1||/||T2|| : 6.9845
|
||
|
||
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 | | 0.665902 |
|
||
| 3 1 | 2 1 | 2 | | 0.647385 |
|
||
| 3 1 | 3 1 | 3 | | -0.233156 |
|
||
| 3 1 | 4 1 | 4 | | -0.231512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7669 %
|
||
|
||
||T1||/||T2|| : 5.0544
|
||
|
||
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 | | 0.701664 |
|
||
| 3 1 | 2 1 | 2 | | -0.613137 |
|
||
| 3 1 | 4 1 | 4 | | 0.255370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.091814 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.072969 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060059 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.071366 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.052083 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.053841 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.044133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.196197
|
||
|
||
|
||
Printed all double excitations greater than 0.038817
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.091058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091058 2.477820
|
||
|
||
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 -7.231119611374057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0087 %
|
||
|
||
||T1||/||T2|| : 6.9845
|
||
|
||
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 | | 0.665902 |
|
||
| 3 1 | 2 1 | 2 | | 0.647385 |
|
||
| 3 1 | 3 1 | 3 | | -0.233156 |
|
||
| 3 1 | 4 1 | 4 | | -0.231512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.061052 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048788 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039219 |
|
||
| 3 1 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.043681 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032541 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.049965 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038969 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031071 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 27 | 0.031774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028346
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.501276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2835473761 7.7157165937
|
||
2 0.3661568242 9.9636340257
|
||
3 0.5012756965 13.6404055714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.038630445101289
|
||
@@ 4 2 -6.956020996988301
|
||
@@ 4 3 -6.820902124780385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.9551 %
|
||
|
||
Double Excitation Contribution : 20.0449 %
|
||
|
||
||T1||/||T2|| : 1.9972
|
||
|
||
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 | | 0.888251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109361 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.109361 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.133629 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.182944 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.147640 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.120117 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.135767 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.099828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.178835
|
||
|
||
Printed all double excitations greater than 0.089543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1775 %
|
||
|
||
Double Excitation Contribution : 93.8225 %
|
||
|
||
||T1||/||T2|| : 0.2566
|
||
|
||
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 | | 0.230326 |
|
||
| 4 1 | 2 1 | 2 | | 0.056499 |
|
||
| 4 1 | 3 1 | 3 | | -0.073779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.305926 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370226 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370225 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.403642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.7696
|
||
|
||
Printed all single excitations greater than 0.049709
|
||
|
||
Printed all double excitations greater than 0.193724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1014 %
|
||
|
||
Double Excitation Contribution : 98.8986 %
|
||
|
||
||T1||/||T2|| : 0.1055
|
||
|
||
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 | | 0.029055 |
|
||
| 4 1 | 2 1 | 2 | | 0.070813 |
|
||
| 4 1 | 3 1 | 3 | | -0.071520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.486417 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.203464 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.203490 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.522195 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | -0.266840 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | -0.266839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8634
|
||
|
||
Printed all single excitations greater than 0.020989
|
||
|
||
Printed all double excitations greater than 0.198896
|
||
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= 0.501276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283547 7.715717
|
||
2 0.366157 9.963634
|
||
3 0.501276 13.640406
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -6.820902124780385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.9551 %
|
||
|
||
Double Excitation Contribution : 20.0449 %
|
||
|
||
||T1||/||T2|| : 1.9972
|
||
|
||
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 | | 0.888251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109361 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.109361 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.133629 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.182944 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.147640 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.120117 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.135767 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.099828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.178835
|
||
|
||
Printed all double excitations greater than 0.089543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1775 %
|
||
|
||
Double Excitation Contribution : 93.8225 %
|
||
|
||
||T1||/||T2|| : 0.2566
|
||
|
||
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 | | 0.230326 |
|
||
| 4 1 | 2 1 | 2 | | 0.056499 |
|
||
| 4 1 | 3 1 | 3 | | -0.073779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.305926 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370226 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370225 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.403642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.7696
|
||
|
||
Printed all single excitations greater than 0.049709
|
||
|
||
Printed all double excitations greater than 0.193724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1014 %
|
||
|
||
Double Excitation Contribution : 98.8986 %
|
||
|
||
||T1||/||T2|| : 0.1055
|
||
|
||
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 | | 0.029055 |
|
||
| 4 1 | 2 1 | 2 | | 0.070813 |
|
||
| 4 1 | 3 1 | 3 | | -0.071520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.486417 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.203464 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.203490 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.522195 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | -0.266840 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | -0.266839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8634
|
||
|
||
Printed all single excitations greater than 0.020989
|
||
|
||
Printed all double excitations greater than 0.198896
|
||
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= 0.366157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283547 7.715717
|
||
2 0.366157 9.963634
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -6.956020996988301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.9551 %
|
||
|
||
Double Excitation Contribution : 20.0449 %
|
||
|
||
||T1||/||T2|| : 1.9972
|
||
|
||
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 | | 0.888251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109361 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.109361 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.133629 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.182944 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.147640 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.120117 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.135767 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.099828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.178835
|
||
|
||
Printed all double excitations greater than 0.089543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1775 %
|
||
|
||
Double Excitation Contribution : 93.8225 %
|
||
|
||
||T1||/||T2|| : 0.2566
|
||
|
||
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 | | 0.230326 |
|
||
| 4 1 | 2 1 | 2 | | 0.056499 |
|
||
| 4 1 | 3 1 | 3 | | -0.073779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.305926 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.370226 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.370225 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.403642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.7696
|
||
|
||
Printed all single excitations greater than 0.049709
|
||
|
||
Printed all double excitations greater than 0.193724
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.283547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283547 7.715717
|
||
|
||
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 -7.038630445101289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.9551 %
|
||
|
||
Double Excitation Contribution : 20.0449 %
|
||
|
||
||T1||/||T2|| : 1.9972
|
||
|
||
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 | | 0.888251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109361 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.109361 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.133629 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.182944 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.147640 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.120117 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 126 | -0.135767 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.099828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.178835
|
||
|
||
Printed all double excitations greater than 0.089543
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.482685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2883184076 7.8455429646
|
||
2 0.3495949663 9.5129629471
|
||
3 0.4826854682 13.1345397285
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.033859413615756
|
||
@@ 4 2 -6.972582854891348
|
||
@@ 4 3 -6.839492353008264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7685 %
|
||
|
||
||T1||/||T2|| : 5.0533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.976159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.108439 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.085628 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070233 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.077766 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.059193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.196195
|
||
|
||
|
||
Printed all double excitations greater than 0.038825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5130 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 | -0.313332 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.388162 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201955 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.388162 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443557 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.212499 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.212499 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8764
|
||
|
||
|
||
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 : 13.1345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.6162 %
|
||
|
||
||T1||/||T2|| : 0.0621
|
||
|
||
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 | | -0.027782 |
|
||
| 4 1 | 2 1 | 2 | | 0.048753 |
|
||
| 4 1 | 3 1 | 3 | | -0.026103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.520946 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.209993 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370413 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.520946 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.209993 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.012391
|
||
|
||
|
||
Printed all double excitations greater than 0.199616
|
||
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= 0.482685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288318 7.845543
|
||
2 0.349595 9.512963
|
||
3 0.482685 13.134540
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -6.839492353008265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7685 %
|
||
|
||
||T1||/||T2|| : 5.0533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.976159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.108439 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.085628 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070233 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.077766 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.059193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.196195
|
||
|
||
|
||
Printed all double excitations greater than 0.038825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5130 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 | -0.313332 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.388162 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201955 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.388162 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443557 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.212499 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.212499 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8764
|
||
|
||
|
||
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 : 13.1345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.6162 %
|
||
|
||
||T1||/||T2|| : 0.0621
|
||
|
||
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 | | -0.027782 |
|
||
| 4 1 | 2 1 | 2 | | 0.048753 |
|
||
| 4 1 | 3 1 | 3 | | -0.026103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.520946 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.209993 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.370413 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.520946 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.209993 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.370413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.012391
|
||
|
||
|
||
Printed all double excitations greater than 0.199616
|
||
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= 0.349595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288318 7.845543
|
||
2 0.349595 9.512963
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -6.972582854891348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7685 %
|
||
|
||
||T1||/||T2|| : 5.0533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.976159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.108439 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.085628 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070233 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.077766 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.059193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.196195
|
||
|
||
|
||
Printed all double excitations greater than 0.038825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5130 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 | -0.313332 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.388162 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201955 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.388162 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443557 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.212499 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.212499 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8764
|
||
|
||
|
||
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= 0.288318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288318 7.845543
|
||
|
||
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 -7.033859413615756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 3.7685 %
|
||
|
||
||T1||/||T2|| : 5.0533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.976159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.108439 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.085628 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.070233 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 126 | 0.077766 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.059193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.196195
|
||
|
||
|
||
Printed all double excitations greater than 0.038825
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.2808829878
|
||
Total MP2 energy: -7.3097997273
|
||
Total CC2 energy: -7.3098805737
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0731637 | 1.99088 | 16057.568 | 97.18 |
|
||
| ^1A1 | 2 | 0.2050025 | 5.57840 | 44992.838 | 96.14 |
|
||
| ^1A1 | 3 | 0.2113633 | 5.75149 | 46388.874 | 94.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0437921 | 1.19164 | 9611.264 | 99.68 |
|
||
| ^3A1 | 2 | 0.1815192 | 4.93939 | 39838.856 | 99.16 |
|
||
| ^3A1 | 3 | 0.2078939 | 5.65708 | 45627.439 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1314796 | 3.57774 | 28856.431 | 95.37 |
|
||
| ^1B1 | 2 | 0.2206218 | 6.00342 | 48420.877 | 95.12 |
|
||
| ^1B1 | 3 | 0.3075139 | 8.36788 | 67491.505 | 95.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.0906467 | 2.46662 | 19894.659 | 99.63 |
|
||
| ^3B1 | 2 | 0.2111021 | 5.74438 | 46331.563 | 98.80 |
|
||
| ^3B1 | 3 | 0.2888739 | 7.86066 | 63400.502 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1314796 | 3.57774 | 28856.431 | 95.37 |
|
||
| ^1B2 | 2 | 0.2206218 | 6.00342 | 48420.877 | 95.12 |
|
||
| ^1B2 | 3 | 0.3075139 | 8.36788 | 67491.505 | 95.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.0906467 | 2.46662 | 19894.659 | 99.63 |
|
||
| ^3B2 | 2 | 0.2111021 | 5.74438 | 46331.563 | 98.80 |
|
||
| ^3B2 | 3 | 0.2888739 | 7.86066 | 63400.502 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2982545 | 8.11592 | 65459.294 | 94.57 |
|
||
| ^1A2 | 2 | 0.6149168 | 16.73274 | 134958.627 | 0.19 |
|
||
| ^1A2 | 3 | 0.6883998 | 18.73231 | 151086.298 | 25.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2983304 | 8.11798 | 65475.948 | 99.21 |
|
||
| ^3A2 | 2 | 0.6143215 | 16.71654 | 134827.986 | 0.00 |
|
||
| ^3A2 | 3 | 0.6935028 | 18.87117 | 152206.277 | 20.10 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.2367169081
|
||
2 ^1A1 -7.1048781177
|
||
3 ^1A1 -7.0985173086
|
||
1 ^3A1 -7.2660884332
|
||
2 ^3A1 -7.1283613889
|
||
3 ^3A1 -7.1019866624
|
||
1 ^1B1 -7.1784009995
|
||
2 ^1B1 -7.0892588233
|
||
3 ^1B1 -7.0023666487
|
||
1 ^3B1 -7.2192338371
|
||
2 ^3B1 -7.0987784391
|
||
3 ^3B1 -7.0210066275
|
||
1 ^1B2 -7.1784009995
|
||
2 ^1B2 -7.0892588233
|
||
3 ^1B2 -7.0023666487
|
||
1 ^3B2 -7.2192338371
|
||
2 ^3B2 -7.0987784391
|
||
3 ^3B2 -7.0210066275
|
||
1 ^1A2 -7.0116260807
|
||
2 ^1A2 -6.6949638189
|
||
3 ^1A2 -6.6214807419
|
||
1 ^3A2 -7.0115502023
|
||
2 ^3A2 -6.6955590646
|
||
3 ^3A2 -6.6163777436
|
||
|
||
|
||
Total SCF energy: -7.2808829878
|
||
Total RSTAR energy: -7.3098805737
|
||
Total CCSD energy: -7.3221778176
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0661147 | 1.79907 | 14510.507 | 88.06 |
|
||
| ^1A1 | 2 | 0.1984673 | 5.40057 | 43558.528 | 87.58 |
|
||
| ^1A1 | 3 | 0.2017643 | 5.49029 | 44282.155 | 86.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0475766 | 1.29462 | 10441.852 | 99.06 |
|
||
| ^3A1 | 2 | 0.1764813 | 4.80230 | 38733.169 | 96.65 |
|
||
| ^3A1 | 3 | 0.2010284 | 5.47026 | 44120.631 | 96.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1206837 | 3.28397 | 26487.010 | 84.32 |
|
||
| ^1B1 | 2 | 0.2136630 | 5.81407 | 46893.616 | 85.80 |
|
||
| ^1B1 | 3 | 0.2959017 | 8.05190 | 64942.925 | 84.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.0910582 | 2.47782 | 19984.966 | 97.99 |
|
||
| ^3B1 | 2 | 0.2045335 | 5.56564 | 44889.922 | 96.23 |
|
||
| ^3B1 | 3 | 0.2804329 | 7.63097 | 61547.912 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1206837 | 3.28397 | 26487.010 | 84.32 |
|
||
| ^1B2 | 2 | 0.2136630 | 5.81407 | 46893.616 | 85.80 |
|
||
| ^1B2 | 3 | 0.2959017 | 8.05190 | 64942.925 | 84.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.0910582 | 2.47782 | 19984.966 | 97.99 |
|
||
| ^3B2 | 2 | 0.2045335 | 5.56564 | 44889.922 | 96.23 |
|
||
| ^3B2 | 3 | 0.2804329 | 7.63097 | 61547.912 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2835474 | 7.71572 | 62231.455 | 79.96 |
|
||
| ^1A2 | 2 | 0.3661568 | 9.96363 | 80362.132 | 6.18 |
|
||
| ^1A2 | 3 | 0.5012757 | 13.64041 | 110017.297 | 1.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2883184 | 7.84554 | 63278.575 | 96.23 |
|
||
| ^3A2 | 2 | 0.3495950 | 9.51296 | 76727.225 | 0.00 |
|
||
| ^3A2 | 3 | 0.4826855 | 13.13454 | 105937.213 | 0.38 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.2560630804
|
||
2 ^1A1 -7.1237105578
|
||
3 ^1A1 -7.1204134719
|
||
1 ^3A1 -7.2746012366
|
||
2 ^3A1 -7.1456965132
|
||
3 ^3A1 -7.1211494274
|
||
1 ^1B1 -7.2014941201
|
||
2 ^1B1 -7.1085147779
|
||
3 ^1B1 -7.0262760750
|
||
1 ^3B1 -7.2311196114
|
||
2 ^3B1 -7.1176442835
|
||
3 ^3B1 -7.0417448951
|
||
1 ^1B2 -7.2014941201
|
||
2 ^1B2 -7.1085147779
|
||
3 ^1B2 -7.0262760750
|
||
1 ^3B2 -7.2311196114
|
||
2 ^3B2 -7.1176442835
|
||
3 ^3B2 -7.0417448951
|
||
1 ^1A2 -7.0386304448
|
||
2 ^1A2 -6.9560209970
|
||
3 ^1A2 -6.8209021248
|
||
1 ^3A2 -7.0338594140
|
||
2 ^3A2 -6.9725828549
|
||
3 ^3A2 -6.8394923530
|
||
|
||
|
||
Total SCF energy: -7.2808829878
|
||
Total RSTAR energy: -7.3221778176
|
||
Total CC3 energy: -7.3221778212
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.0661147 | 1.79907 | 14510.508 | 88.06 |
|
||
| ^1A1 | 2 | 0.1984673 | 5.40057 | 43558.529 | 87.58 |
|
||
| ^1A1 | 3 | 0.2017643 | 5.49029 | 44282.156 | 86.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0475766 | 1.29462 | 10441.853 | 99.06 |
|
||
| ^3A1 | 2 | 0.1764813 | 4.80230 | 38733.170 | 96.65 |
|
||
| ^3A1 | 3 | 0.2010284 | 5.47026 | 44120.632 | 96.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1206837 | 3.28397 | 26487.011 | 84.32 |
|
||
| ^1B1 | 2 | 0.2136630 | 5.81407 | 46893.617 | 85.80 |
|
||
| ^1B1 | 3 | 0.2959017 | 8.05190 | 64942.926 | 84.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.0910582 | 2.47782 | 19984.967 | 97.99 |
|
||
| ^3B1 | 2 | 0.2045335 | 5.56564 | 44889.922 | 96.23 |
|
||
| ^3B1 | 3 | 0.2804329 | 7.63097 | 61547.913 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1206837 | 3.28397 | 26487.011 | 84.32 |
|
||
| ^1B2 | 2 | 0.2136630 | 5.81407 | 46893.617 | 85.80 |
|
||
| ^1B2 | 3 | 0.2959017 | 8.05190 | 64942.926 | 84.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.0910582 | 2.47782 | 19984.967 | 97.99 |
|
||
| ^3B2 | 2 | 0.2045335 | 5.56564 | 44889.922 | 96.23 |
|
||
| ^3B2 | 3 | 0.2804329 | 7.63097 | 61547.913 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2835474 | 7.71572 | 62231.455 | 79.96 |
|
||
| ^1A2 | 2 | 0.3661568 | 9.96363 | 80362.133 | 6.18 |
|
||
| ^1A2 | 3 | 0.5012757 | 13.64041 | 110017.298 | 1.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2883184 | 7.84554 | 63278.576 | 96.23 |
|
||
| ^3A2 | 2 | 0.3495950 | 9.51296 | 76727.226 | 0.00 |
|
||
| ^3A2 | 3 | 0.4826855 | 13.13454 | 105937.214 | 0.38 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.2560630805
|
||
2 ^1A1 -7.1237105582
|
||
3 ^1A1 -7.1204134723
|
||
1 ^3A1 -7.2746012366
|
||
2 ^3A1 -7.1456965126
|
||
3 ^3A1 -7.1211494269
|
||
1 ^1B1 -7.2014941203
|
||
2 ^1B1 -7.1085147781
|
||
3 ^1B1 -7.0262760753
|
||
1 ^3B1 -7.2311196114
|
||
2 ^3B1 -7.1176442833
|
||
3 ^3B1 -7.0417448947
|
||
1 ^1B2 -7.2014941203
|
||
2 ^1B2 -7.1085147781
|
||
3 ^1B2 -7.0262760753
|
||
1 ^3B2 -7.2311196114
|
||
2 ^3B2 -7.1176442833
|
||
3 ^3B2 -7.0417448947
|
||
1 ^1A2 -7.0386304451
|
||
2 ^1A2 -6.9560209970
|
||
3 ^1A2 -6.8209021248
|
||
1 ^3A2 -7.0338594136
|
||
2 ^3A2 -6.9725828549
|
||
3 ^3A2 -6.8394923530
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 286.466 45.704
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:32 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 4 minutes 47 seconds
|
||
Total wall time used in DALTON: 45.82 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:32 2019
|
||
Host name : nazare078.cluster
|